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 04:50:26 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 0.089 0.609- 55 1.62 45 1.64 78 1.64 35 1.65 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 0.343 0.351 0.538- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.319 0.598 0.616- 94 1.61 39 1.63 99 1.64 51 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 88 1.63 59 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 68 1.63 74 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 0.812 0.656 0.653- 92 1.63 97 1.64 82 1.66 62 1.69 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.543 0.221 0.653- 95 1.61 78 1.62 96 1.65 76 1.68 31 0.606 0.497 0.720- 95 1.65 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 0.305 0.190 0.553- 3 1.65 7 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.356 0.442 0.596- 10 1.63 7 1.64 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 0.515- 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 1.64 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 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 0.376 0.689 0.562- 14 1.62 10 1.65 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 0.944 0.592- 3 1.62 14 1.62 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 0.182 0.866 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 0.928 0.543 0.678- 29 1.67 24 1.69 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.782 0.200 0.556- 21 1.64 17 1.65 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 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 0.100 0.652- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.149 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 0.827 0.718 0.587- 28 1.66 24 1.66 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 0.885 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 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.666 0.579 0.663- 24 1.63 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.400 0.618 0.676- 117 0.96 10 1.61 95 0.555 0.344 0.698- 30 1.61 31 1.65 96 0.543 0.275 0.586- 110 0.98 30 1.65 97 0.831 0.781 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.160 0.649 0.623- 114 0.98 10 1.64 100 0.733 0.451 0.763- 115 0.97 31 1.66 101 0.506 0.582 0.766- 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 0.614 0.231 0.562- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.770 0.859 0.695- 97 0.97 113 0.147 0.268 0.673- 98 0.98 114 0.110 0.616 0.657- 99 0.98 115 0.810 0.515 0.768- 100 0.97 116 0.534 0.574 0.806- 101 0.98 117 0.370 0.673 0.707- 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 0.304414470 0.089262680 0.609408890 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.342608840 0.351065210 0.537645170 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.319016930 0.598245320 0.616291960 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340670460 0.841376660 0.538662180 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811962360 0.122176820 0.616937870 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.833004300 0.353675790 0.536164550 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.811967360 0.656474590 0.652903420 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835766570 0.855850000 0.545251630 0.964621880 0.388429620 0.650614900 0.543272470 0.220619720 0.652911850 0.605870250 0.497082360 0.719963460 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305382320 0.189600050 0.552857420 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355609950 0.442272360 0.596303010 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.193381540 0.406623410 0.514507500 0.261885800 0.073200270 0.356510000 0.151091940 0.073943430 0.637052560 0.008559350 0.147641230 0.336342060 0.895941620 0.231464920 0.658015870 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.376233680 0.688807070 0.561532070 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372874920 0.943537320 0.591793360 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.182096050 0.866445410 0.519720510 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927911710 0.542877710 0.677965400 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.782188840 0.200378350 0.555897460 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916472180 0.429700200 0.586168780 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.701062320 0.437039830 0.514637910 0.753356380 0.100451130 0.360046030 0.666562810 0.100176630 0.651846430 0.502812360 0.188906410 0.338139770 0.395211620 0.148546210 0.663041640 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.826645330 0.717867430 0.586885230 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885388980 0.978684780 0.593571100 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688531290 0.908241280 0.519399960 0.770772090 0.624976230 0.359995680 0.665796620 0.578539890 0.662782320 0.514737690 0.684396840 0.334435130 0.400470300 0.618006390 0.675758170 0.555365920 0.343710920 0.698202210 0.543209970 0.274559380 0.586175090 0.830788950 0.780913090 0.699082830 0.120979920 0.365409730 0.672374090 0.159815240 0.649364710 0.623236460 0.733013980 0.451426330 0.763460530 0.506375840 0.582067260 0.765718460 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 0.613744840 0.230801140 0.562220480 0.081260990 0.016797200 0.618621290 0.769556060 0.858990390 0.695246960 0.146939080 0.268223240 0.673418530 0.110033560 0.616302410 0.656774950 0.809544340 0.514589630 0.767676740 0.534465070 0.573731530 0.805826240 0.369620490 0.673165130 0.707155120 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 0.30441447 0.08926268 0.60940889 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34260884 0.35106521 0.53764517 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31901693 0.59824532 0.61629196 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34067046 0.84137666 0.53866218 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81196236 0.12217682 0.61693787 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83300430 0.35367579 0.53616455 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81196736 0.65647459 0.65290342 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83576657 0.85585000 0.54525163 0.96462188 0.38842962 0.65061490 0.54327247 0.22061972 0.65291185 0.60587025 0.49708236 0.71996346 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30538232 0.18960005 0.55285742 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35560995 0.44227236 0.59630301 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19338154 0.40662341 0.51450750 0.26188580 0.07320027 0.35651000 0.15109194 0.07394343 0.63705256 0.00855935 0.14764123 0.33634206 0.89594162 0.23146492 0.65801587 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37623368 0.68880707 0.56153207 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37287492 0.94353732 0.59179336 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18209605 0.86644541 0.51972051 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92791171 0.54287771 0.67796540 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78218884 0.20037835 0.55589746 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91647218 0.42970020 0.58616878 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70106232 0.43703983 0.51463791 0.75335638 0.10045113 0.36004603 0.66656281 0.10017663 0.65184643 0.50281236 0.18890641 0.33813977 0.39521162 0.14854621 0.66304164 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82664533 0.71786743 0.58688523 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88538898 0.97868478 0.59357110 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68853129 0.90824128 0.51939996 0.77077209 0.62497623 0.35999568 0.66579662 0.57853989 0.66278232 0.51473769 0.68439684 0.33443513 0.40047030 0.61800639 0.67575817 0.55536592 0.34371092 0.69820221 0.54320997 0.27455938 0.58617509 0.83078895 0.78091309 0.69908283 0.12097992 0.36540973 0.67237409 0.15981524 0.64936471 0.62323646 0.73301398 0.45142633 0.76346053 0.50637584 0.58206726 0.76571846 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 0.61374484 0.23080114 0.56222048 0.08126099 0.01679720 0.61862129 0.76955606 0.85899039 0.69524696 0.14693908 0.26822324 0.67341853 0.11003356 0.61630241 0.65677495 0.80954434 0.51458963 0.76767674 0.53446507 0.57373153 0.80582624 0.36962049 0.67316513 0.70715512 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96631201 0.86980412 14.27703646 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33849017 3.42089175 12.59577900 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.10860305 5.82949384 14.43829083 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31960198 8.19864342 12.61960518 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91202106 1.19053003 14.45342300 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11706046 3.44633007 12.56109150 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91206979 6.39689848 15.29601239 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14397690 8.33967627 12.77398071 9.39958428 3.78498251 15.24239768 5.29382079 2.14978915 15.29620989 5.90379359 4.84372958 16.86707355 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97574305 1.84752356 12.95216672 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.46517715 4.30964340 13.96999610 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.88437161 3.96226863 12.05371707 2.55189904 0.71328685 8.35220220 1.47228821 0.72052844 14.92466352 0.08340505 1.43866339 7.87971415 8.73034185 2.25546825 15.41578524 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.66614137 6.71195651 13.15539365 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63341254 9.19412958 13.86434546 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77440218 8.44292134 12.17584580 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.04186863 5.28997413 15.88315644 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.62189836 1.95255076 13.02338781 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93039819 4.18713625 13.73257460 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.83137559 4.25865596 12.05677227 7.34094564 0.97882796 8.43504318 6.49520132 0.97615314 15.27124957 4.89956454 1.84076451 7.92183033 3.85106849 1.44748181 15.53352737 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.05509662 6.99512996 13.74935937 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62751355 9.53661768 13.90599379 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70926922 8.85019367 12.16833605 7.51064989 6.08996838 8.43386359 6.48773532 5.63747782 15.52745210 5.01576877 6.66898182 7.83503921 3.90231075 6.02205203 15.83144616 5.41166324 3.34922919 16.35725795 5.29321177 2.67539446 13.73272243 8.09547338 7.60946704 16.37788883 1.17886705 3.56066934 15.75216502 1.55729084 6.32761753 14.60098435 7.14272279 4.39884262 17.88610899 4.93428823 5.67184964 17.93900705 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 5.98052612 2.24900016 13.17152149 0.79183309 0.16367729 14.49286162 7.49880051 8.37027724 16.28802330 1.43182142 2.61365308 15.77663383 1.07220222 6.00544790 15.38671336 7.88845910 5.01432602 17.98488501 5.20799867 5.59062362 18.87863929 3.60170033 6.55953644 16.56700386 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4235380E+04 (-0.2386085E+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 = 46083.44194364 -Hartree energ DENC = -76192.63298267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83185300 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00946398 eigenvalues EBANDS = -1928.32989987 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.38029447 eV energy without entropy = 4235.37083049 energy(sigma->0) = 4235.37713981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663531E+04 (-0.4564405E+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 = 46083.44194364 -Hartree energ DENC = -76192.63298267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83185300 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01099375 eigenvalues EBANDS = -6591.86200786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.15028374 eV energy without entropy = -428.16127749 energy(sigma->0) = -428.15394833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146299E+03 (-0.5124131E+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 = 46083.44194364 -Hartree energ DENC = -76192.63298267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83185300 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07487106 eigenvalues EBANDS = -7106.55575368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.78015226 eV energy without entropy = -942.85502332 energy(sigma->0) = -942.80510928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1227442E+02 (-0.1222928E+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 = 46083.44194364 -Hartree energ DENC = -76192.63298267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83185300 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08182646 eigenvalues EBANDS = -7118.83713379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.05457697 eV energy without entropy = -955.13640343 energy(sigma->0) = -955.08185245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3987704E+00 (-0.3982584E+00) number of electron 560.0000422 magnetization augmentation part 51.8870876 magnetization Broyden mixing: rms(total) = 0.81162E+01 rms(broyden)= 0.81106E+01 rms(prec ) = 0.84286E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -76192.63298267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83185300 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08000828 eigenvalues EBANDS = -7119.23408600 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.45334736 eV energy without entropy = -955.53335564 energy(sigma->0) = -955.48001678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080726E+03 (-0.4708933E+02) number of electron 560.0000353 magnetization augmentation part 42.2447284 magnetization Broyden mixing: rms(total) = 0.37584E+01 rms(broyden)= 0.37561E+01 rms(prec ) = 0.37920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 1.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -77517.55761171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.65894218 PAW double counting = 45853.90152375 -45457.26005089 entropy T*S EENTRO = 0.11194348 eigenvalues EBANDS = -5746.39463210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.38077066 eV energy without entropy = -847.49271414 energy(sigma->0) = -847.41808515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4909603E+00 (-0.1483203E+01) number of electron 560.0000351 magnetization augmentation part 41.5599938 magnetization Broyden mixing: rms(total) = 0.14678E+01 rms(broyden)= 0.14676E+01 rms(prec ) = 0.14965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 1.2803 1.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -77735.75795022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.76269852 PAW double counting = 65401.68291473 -65004.72015469 entropy T*S EENTRO = 0.02169307 eigenvalues EBANDS = -5539.03812640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88981037 eV energy without entropy = -846.91150344 energy(sigma->0) = -846.89704139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3738771E+00 (-0.1029965E+00) number of electron 560.0000354 magnetization augmentation part 41.7676476 magnetization Broyden mixing: rms(total) = 0.59503E+00 rms(broyden)= 0.59499E+00 rms(prec ) = 0.61476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5535 1.0900 1.0900 2.4805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -77844.47049414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.78029977 PAW double counting = 75576.33333463 -75179.39035305 entropy T*S EENTRO = 0.04225620 eigenvalues EBANDS = -5433.97009131 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51593327 eV energy without entropy = -846.55818947 energy(sigma->0) = -846.53001867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.3281883E-01 (-0.6721839E-01) number of electron 560.0000352 magnetization augmentation part 41.7079190 magnetization Broyden mixing: rms(total) = 0.14741E+00 rms(broyden)= 0.14715E+00 rms(prec ) = 0.16167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 2.4969 1.1080 1.1080 0.6545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -77986.33380281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54273020 PAW double counting = 83217.19370413 -82820.81214601 entropy T*S EENTRO = 0.02788818 eigenvalues EBANDS = -5297.26060277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48311444 eV energy without entropy = -846.51100262 energy(sigma->0) = -846.49241050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) : 0.4461923E-01 (-0.1410816E-01) number of electron 560.0000352 magnetization augmentation part 41.6801200 magnetization Broyden mixing: rms(total) = 0.15486E+00 rms(broyden)= 0.15453E+00 rms(prec ) = 0.17473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1218 2.5038 1.1093 1.1093 0.4432 0.4432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -77999.57205771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.89815575 PAW double counting = 83038.52109770 -82642.14130554 entropy T*S EENTRO = 0.08751809 eigenvalues EBANDS = -5284.39101814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43849522 eV energy without entropy = -846.52601331 energy(sigma->0) = -846.46766791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.3081586E-01 (-0.3009646E-02) number of electron 560.0000352 magnetization augmentation part 41.6789052 magnetization Broyden mixing: rms(total) = 0.13918E+00 rms(broyden)= 0.13912E+00 rms(prec ) = 0.15702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 2.5109 1.1137 1.1137 0.5931 0.5781 0.5781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78000.37406062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.93977032 PAW double counting = 83013.47571832 -82617.08146634 entropy T*S EENTRO = 0.11906761 eigenvalues EBANDS = -5283.64582327 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40767935 eV energy without entropy = -846.52674696 energy(sigma->0) = -846.44736855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4308 total energy-change (2. order) : 0.1773864E-01 (-0.5992878E-02) number of electron 560.0000353 magnetization augmentation part 41.6789737 magnetization Broyden mixing: rms(total) = 0.77042E-01 rms(broyden)= 0.76261E-01 rms(prec ) = 0.91617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0850 2.5367 1.3961 1.0046 1.0046 0.6197 0.6197 0.4138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78002.81884365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01026589 PAW double counting = 82943.44341199 -82547.02465321 entropy T*S EENTRO = 0.11502282 eigenvalues EBANDS = -5281.27425917 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38994071 eV energy without entropy = -846.50496353 energy(sigma->0) = -846.42828165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3937649E-02 (-0.5491090E-02) number of electron 560.0000352 magnetization augmentation part 41.6705855 magnetization Broyden mixing: rms(total) = 0.74685E-01 rms(broyden)= 0.74322E-01 rms(prec ) = 0.88330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0510 2.5603 1.3911 1.0538 0.9653 0.9653 0.5702 0.5702 0.3316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78022.58435061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29455927 PAW double counting = 82681.86970346 -82285.40252926 entropy T*S EENTRO = 0.12874259 eigenvalues EBANDS = -5261.85124313 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38600306 eV energy without entropy = -846.51474565 energy(sigma->0) = -846.42891726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3957 total energy-change (2. order) :-0.4442218E-03 (-0.1297816E-01) number of electron 560.0000354 magnetization augmentation part 41.6726309 magnetization Broyden mixing: rms(total) = 0.11583E+00 rms(broyden)= 0.11512E+00 rms(prec ) = 0.13646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0587 2.5797 1.9451 1.0471 1.0471 0.9717 0.6037 0.6037 0.4908 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78031.25826384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36310560 PAW double counting = 82578.06800599 -82181.55624867 entropy T*S EENTRO = 0.12631704 eigenvalues EBANDS = -5253.28847803 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38644728 eV energy without entropy = -846.51276432 energy(sigma->0) = -846.42855296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1453340E-01 (-0.7120695E-03) number of electron 560.0000353 magnetization augmentation part 41.6714984 magnetization Broyden mixing: rms(total) = 0.34852E-01 rms(broyden)= 0.34017E-01 rms(prec ) = 0.43351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 2.5832 2.1177 0.6087 0.6087 1.0558 1.0558 0.8535 0.8535 0.7007 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78047.30612605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47966610 PAW double counting = 82378.18710708 -81981.63190380 entropy T*S EENTRO = 0.13345826 eigenvalues EBANDS = -5237.39323010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37191388 eV energy without entropy = -846.50537214 energy(sigma->0) = -846.41639997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1719047E-02 (-0.1840390E-02) number of electron 560.0000352 magnetization augmentation part 41.6706030 magnetization Broyden mixing: rms(total) = 0.40845E-01 rms(broyden)= 0.40689E-01 rms(prec ) = 0.50704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 2.5453 2.3416 1.0365 1.0365 0.9964 0.9964 0.6059 0.6059 0.5443 0.5443 0.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78059.37712989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53406620 PAW double counting = 82300.70417372 -81904.12596439 entropy T*S EENTRO = 0.13306691 eigenvalues EBANDS = -5225.40096011 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37363293 eV energy without entropy = -846.50669984 energy(sigma->0) = -846.41798856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.1274569E-02 (-0.7147947E-03) number of electron 560.0000352 magnetization augmentation part 41.6700303 magnetization Broyden mixing: rms(total) = 0.17445E-01 rms(broyden)= 0.17179E-01 rms(prec ) = 0.24310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 2.5630 2.5630 1.1971 1.1971 1.0677 1.0677 0.6133 0.6133 0.6703 0.6703 0.5368 0.2329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78065.33964280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56027784 PAW double counting = 82256.72489822 -81860.13864785 entropy T*S EENTRO = 0.13669246 eigenvalues EBANDS = -5219.47505086 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37235836 eV energy without entropy = -846.50905082 energy(sigma->0) = -846.41792251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.1803997E-02 (-0.3319719E-03) number of electron 560.0000352 magnetization augmentation part 41.6697935 magnetization Broyden mixing: rms(total) = 0.20270E-01 rms(broyden)= 0.20157E-01 rms(prec ) = 0.25482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1092 2.8622 2.5237 1.5724 0.6140 0.6140 0.9880 0.9880 1.0518 1.0518 0.6785 0.6785 0.5634 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78075.45598454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60192141 PAW double counting = 82230.64786039 -81834.04820723 entropy T*S EENTRO = 0.13877882 eigenvalues EBANDS = -5209.41764584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37416236 eV energy without entropy = -846.51294118 energy(sigma->0) = -846.42042196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2383812E-02 (-0.1889072E-03) number of electron 560.0000352 magnetization augmentation part 41.6708972 magnetization Broyden mixing: rms(total) = 0.85002E-02 rms(broyden)= 0.84103E-02 rms(prec ) = 0.11988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 3.4170 2.5527 2.0270 1.0155 1.0155 1.0447 1.0447 0.6128 0.6128 0.6600 0.6600 0.6577 0.5740 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78084.33987631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62765787 PAW double counting = 82243.62412442 -81847.01537095 entropy T*S EENTRO = 0.13919607 eigenvalues EBANDS = -5200.57139189 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37654617 eV energy without entropy = -846.51574223 energy(sigma->0) = -846.42294486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3460221E-02 (-0.2143129E-03) number of electron 560.0000352 magnetization augmentation part 41.6708723 magnetization Broyden mixing: rms(total) = 0.18870E-01 rms(broyden)= 0.18768E-01 rms(prec ) = 0.21943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 4.0021 2.6051 2.0014 0.6130 0.6130 1.1868 1.1868 0.9837 0.9837 1.0573 0.6774 0.6774 0.5978 0.5224 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78091.02347243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64961934 PAW double counting = 82256.87668759 -81860.26559603 entropy T*S EENTRO = 0.13920442 eigenvalues EBANDS = -5193.91556391 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38000639 eV energy without entropy = -846.51921081 energy(sigma->0) = -846.42640786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2267947E-02 (-0.1097052E-03) number of electron 560.0000352 magnetization augmentation part 41.6691556 magnetization Broyden mixing: rms(total) = 0.88808E-02 rms(broyden)= 0.88451E-02 rms(prec ) = 0.10442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2178 4.6847 2.6006 2.3855 0.6128 0.6128 0.9697 0.9697 1.0593 1.0593 0.9589 0.9589 0.6298 0.6298 0.5834 0.5358 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78095.75641681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66596166 PAW double counting = 82267.14216632 -81870.53490212 entropy T*S EENTRO = 0.14056251 eigenvalues EBANDS = -5189.19876053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38227434 eV energy without entropy = -846.52283685 energy(sigma->0) = -846.42912851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1341365E-02 (-0.2842835E-04) number of electron 560.0000352 magnetization augmentation part 41.6694565 magnetization Broyden mixing: rms(total) = 0.44211E-02 rms(broyden)= 0.43887E-02 rms(prec ) = 0.53745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2271 4.8577 2.5578 2.5578 0.6128 0.6128 1.1383 1.1383 0.9614 0.9614 1.0415 1.0415 0.6845 0.6845 0.6243 0.6243 0.5287 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78097.69140910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66467446 PAW double counting = 82286.58563101 -81889.98026545 entropy T*S EENTRO = 0.14039831 eigenvalues EBANDS = -5187.26175956 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38361570 eV energy without entropy = -846.52401401 energy(sigma->0) = -846.43041514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.8770702E-03 (-0.2243856E-04) number of electron 560.0000352 magnetization augmentation part 41.6695562 magnetization Broyden mixing: rms(total) = 0.43062E-02 rms(broyden)= 0.42412E-02 rms(prec ) = 0.51052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 5.4748 2.6542 2.5319 1.2659 1.2659 0.6127 0.6127 0.9939 0.9939 1.0375 1.0375 0.6621 0.6621 0.7508 0.7508 0.5890 0.5174 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78098.74746837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66235119 PAW double counting = 82293.91427320 -81897.31042291 entropy T*S EENTRO = 0.14048250 eigenvalues EBANDS = -5186.20282302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38449277 eV energy without entropy = -846.52497527 energy(sigma->0) = -846.43132027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.6845786E-03 (-0.9638696E-05) number of electron 560.0000352 magnetization augmentation part 41.6695935 magnetization Broyden mixing: rms(total) = 0.23199E-02 rms(broyden)= 0.23124E-02 rms(prec ) = 0.27453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3052 6.1771 2.8174 2.4971 1.8113 0.6127 0.6127 1.1349 1.1349 0.9630 0.9630 0.9758 0.8966 0.8966 0.6959 0.6959 0.2331 0.6242 0.5287 0.5287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78099.53942155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66198092 PAW double counting = 82295.45995804 -81898.85692071 entropy T*S EENTRO = 0.14024076 eigenvalues EBANDS = -5185.41012945 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38517735 eV energy without entropy = -846.52541811 energy(sigma->0) = -846.43192427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) :-0.4143081E-03 (-0.3731717E-05) number of electron 560.0000352 magnetization augmentation part 41.6695438 magnetization Broyden mixing: rms(total) = 0.19585E-02 rms(broyden)= 0.19505E-02 rms(prec ) = 0.22491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 6.7840 2.9202 2.5352 2.1664 0.6127 0.6127 1.0445 1.0445 1.1941 1.1237 1.1237 0.8532 0.8532 0.8365 0.6754 0.6754 0.2331 0.5966 0.5334 0.5334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78100.05651763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66179600 PAW double counting = 82295.26578484 -81898.66334497 entropy T*S EENTRO = 0.14035544 eigenvalues EBANDS = -5184.89277996 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38559166 eV energy without entropy = -846.52594710 energy(sigma->0) = -846.43237681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2499428E-03 (-0.1950981E-05) number of electron 560.0000352 magnetization augmentation part 41.6695251 magnetization Broyden mixing: rms(total) = 0.66472E-03 rms(broyden)= 0.65376E-03 rms(prec ) = 0.83120E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 7.1878 3.1536 2.5060 2.5060 1.3719 0.6127 0.6127 1.0878 1.0878 1.0808 1.0808 0.8736 0.8736 0.8311 0.8311 0.6860 0.6860 0.2331 0.5985 0.5323 0.5323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78100.31912984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66216254 PAW double counting = 82294.46876421 -81897.86638970 entropy T*S EENTRO = 0.14017906 eigenvalues EBANDS = -5184.63054249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38584160 eV energy without entropy = -846.52602066 energy(sigma->0) = -846.43256795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1278612E-03 (-0.1315414E-05) number of electron 560.0000352 magnetization augmentation part 41.6694577 magnetization Broyden mixing: rms(total) = 0.68506E-03 rms(broyden)= 0.68118E-03 rms(prec ) = 0.78104E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 7.3379 3.3344 2.5551 2.4763 1.6611 0.6127 0.6127 1.0306 1.0306 1.0770 1.0770 1.0336 1.0336 0.8176 0.8176 0.6794 0.6794 0.2331 0.6671 0.6267 0.5308 0.5308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78100.44832816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66263317 PAW double counting = 82293.15796722 -81896.55549983 entropy T*S EENTRO = 0.14016353 eigenvalues EBANDS = -5184.50202002 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38596946 eV energy without entropy = -846.52613299 energy(sigma->0) = -846.43269064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4629977E-04 (-0.3912518E-06) number of electron 560.0000352 magnetization augmentation part 41.6694703 magnetization Broyden mixing: rms(total) = 0.62983E-03 rms(broyden)= 0.62960E-03 rms(prec ) = 0.70891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 7.6725 3.4708 2.6110 2.3969 2.3969 1.1149 1.1149 0.6127 0.6127 1.0815 1.0815 1.0365 1.0365 0.8606 0.8606 0.6874 0.6874 0.7609 0.7609 0.2331 0.5880 0.5320 0.5320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78100.43465067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66220735 PAW double counting = 82293.04714324 -81896.44456479 entropy T*S EENTRO = 0.14010738 eigenvalues EBANDS = -5184.51537291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38601576 eV energy without entropy = -846.52612314 energy(sigma->0) = -846.43271822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2521809E-04 (-0.3206103E-06) number of electron 560.0000352 magnetization augmentation part 41.6694923 magnetization Broyden mixing: rms(total) = 0.41373E-03 rms(broyden)= 0.41333E-03 rms(prec ) = 0.46338E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 7.8449 3.9231 2.6670 2.6427 2.3988 0.6127 0.6127 1.1063 1.1063 1.0319 1.0319 1.1426 1.0840 1.0840 0.8011 0.8011 0.7913 0.7913 0.6864 0.6864 0.2331 0.6005 0.5314 0.5314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78100.44091328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66219541 PAW double counting = 82292.83620547 -81896.23350290 entropy T*S EENTRO = 0.14007147 eigenvalues EBANDS = -5184.50921179 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38604098 eV energy without entropy = -846.52611245 energy(sigma->0) = -846.43273147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9795709E-05 (-0.1425853E-06) number of electron 560.0000352 magnetization augmentation part 41.6694923 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.44194364 -Hartree energ DENC = -78100.44326634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66228875 PAW double counting = 82292.58259272 -81895.97990777 entropy T*S EENTRO = 0.14005519 eigenvalues EBANDS = -5184.50692795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38605077 eV energy without entropy = -846.52610596 energy(sigma->0) = -846.43273584 -------------------------------------------------------------------------------------------------------- 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 -90.0814 2 -90.0923 3 -90.1489 4 -89.8906 5 -89.9629 6 -90.0799 7 -90.2681 8 -90.0195 9 -90.0431 10 -89.7055 11 -89.8905 12 -90.2220 13 -90.0778 14 -89.9870 15 -90.2095 16 -90.0503 17 -90.9914 18 -89.8945 19 -90.1768 20 -90.0448 21 -90.2379 22 -90.0003 23 -89.9707 24 -90.5042 25 -89.8955 26 -90.3454 27 -90.0559 28 -91.0706 29 -90.6392 30 -90.4182 31 -90.3703 32 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-.961E+00 -.165E-04 -.160E-03 -.476E-04 -.593E+01 -.781E+01 -.195E+03 0.804E+01 0.717E+01 0.202E+03 -.203E+01 0.520E+00 -.772E+01 -.514E-05 -.111E-03 -.824E-04 0.434E+02 -.740E+02 -.204E+03 -.460E+02 0.791E+02 0.211E+03 0.249E+01 -.480E+01 -.689E+01 0.342E-04 -.568E-04 -.460E-04 ----------------------------------------------------------------------------------------------- -.926E+02 -.825E+02 0.443E+02 0.497E-12 0.711E-13 0.350E-11 0.927E+02 0.825E+02 -.443E+02 -.198E-03 -.479E-02 0.293E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.034133 0.044530 0.014239 3.58959 1.21708 7.20073 -0.066563 -0.050202 0.021042 2.96631 0.86980 14.27704 -0.044669 0.085055 -0.019262 0.92656 3.88259 3.51145 -0.030661 0.001794 0.090605 0.85831 3.73111 10.84176 0.034071 0.342560 -0.434737 3.37277 3.62283 5.36114 0.018659 0.009171 0.067232 3.33849 3.42089 12.59578 -0.072379 0.207242 0.118470 1.20356 6.15965 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5.30974 0.012279 -0.015325 0.124697 8.14398 8.33968 12.77398 -0.010127 -0.075179 0.047790 9.39958 3.78498 15.24240 -0.132777 0.049863 -0.001761 5.29382 2.14979 15.29621 -0.044953 -0.077496 -0.184717 5.90379 4.84373 16.86707 0.266286 -0.410601 0.085198 0.64439 0.17696 2.42622 -0.009407 -0.008583 -0.036415 0.74100 0.30869 10.27768 -0.118731 -0.003319 -0.056462 2.88448 2.37469 6.29324 -0.004242 0.039348 -0.018191 2.97574 1.84752 12.95217 -0.007894 -0.178280 0.142379 1.45151 2.64674 2.52576 0.008032 0.004673 -0.046427 1.46876 2.72366 9.72716 -0.032746 -0.081081 -0.024038 4.02164 4.79926 6.28100 0.010869 -0.108510 -0.058306 3.46518 4.30964 13.97000 -0.070056 0.123858 -0.026424 4.47974 3.03892 4.31776 0.055818 -0.022649 -0.050572 4.31661 3.68215 11.26569 -0.458461 -0.641920 1.378914 2.11706 4.27240 4.55941 -0.070537 0.018202 -0.054254 1.88437 3.96227 12.05372 -0.108399 -0.033599 -0.087965 2.55190 0.71329 8.35220 0.038379 -0.000335 -0.023734 1.47229 0.72053 14.92466 0.037189 -0.002808 -0.043143 0.08341 1.43866 7.87971 -0.019514 0.024510 -0.031303 8.73034 2.25547 15.41579 -0.022443 -0.004901 -0.006276 0.44175 5.09899 2.57529 0.006914 -0.001264 -0.022524 0.63773 5.16482 10.10864 -0.231055 0.093839 -0.310345 2.95125 7.26048 6.28911 -0.022453 0.083059 -0.066962 3.66614 6.71196 13.15539 -0.209727 -0.039571 0.230926 1.56248 7.45987 2.50371 0.004114 -0.015715 -0.038997 1.35048 7.61258 9.66019 -0.041287 0.086648 0.043206 4.05657 9.69745 6.29069 0.018102 -0.061067 -0.040366 3.63341 9.19413 13.86435 0.009962 0.213950 0.075657 4.59099 7.91576 4.35308 0.061453 0.007135 -0.043493 4.23281 8.50859 11.33557 0.482745 0.270981 -0.553248 2.22236 9.13945 4.50719 -0.067632 0.020413 -0.056312 1.77440 8.44292 12.17585 -0.171207 0.063929 -0.064212 2.64685 5.65476 8.40204 0.025325 0.020492 -0.054108 0.22681 6.28753 7.66557 0.004953 0.041236 -0.049132 9.04187 5.28997 15.88316 -0.106966 -0.146223 0.009085 5.38392 9.65427 2.45359 0.029317 -0.018590 -0.032254 5.55520 0.81078 10.34841 0.079709 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1.12076 2.52247 -0.001153 -0.006548 0.006416 1.89314 2.93082 1.70904 0.006383 -0.011734 0.022062 0.88183 5.99330 2.57623 -0.001657 -0.011223 0.012145 1.99364 7.70856 1.66965 0.000806 -0.008893 0.037422 5.71907 0.84666 2.54068 0.000778 -0.016359 -0.011427 6.66177 2.60193 1.68657 0.001379 -0.005931 0.026693 5.72170 5.71592 2.54705 0.005124 -0.009727 0.009310 6.71525 7.45201 1.67072 0.007611 -0.011895 0.033666 5.98053 2.24900 13.17152 -0.033045 0.001713 0.070266 0.79183 0.16368 14.49286 0.049138 0.036819 0.016799 7.49880 8.37028 16.28802 -0.008512 0.057133 0.031624 1.43182 2.61365 15.77663 -0.004712 0.006198 -0.010246 1.07220 6.00545 15.38671 -0.054989 0.086357 -0.073878 7.88846 5.01433 17.98489 -0.004194 -0.026769 -0.041740 5.20800 5.59062 18.87864 0.075858 -0.120852 -0.581322 3.60170 6.55954 16.56700 -0.176211 0.216354 0.338831 ----------------------------------------------------------------------------------- total drift: 0.015394 -0.013484 0.062851 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3860507749 eV energy without entropy= -846.5261059609 energy(sigma->0) = -846.43273584 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.981 0.498 2.108 4 0.627 0.982 0.504 2.113 5 0.622 0.991 0.526 2.139 6 0.619 0.975 0.509 2.103 7 0.605 0.923 0.468 1.996 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.984 0.498 2.111 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.974 0.508 2.102 14 0.628 1.001 0.530 2.159 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.946 0.470 2.034 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.637 1.036 0.561 2.234 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.619 0.940 0.465 2.023 25 0.629 0.982 0.501 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.913 29 0.622 0.951 0.469 2.042 30 0.624 0.973 0.495 2.093 31 0.611 0.921 0.449 1.981 32 1.238 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 2.971 0.006 4.214 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 1.236 2.992 0.006 4.233 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 2.998 0.006 4.241 44 1.235 2.992 0.006 4.232 45 1.239 2.968 0.010 4.217 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.238 2.973 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 2.981 0.006 4.226 52 1.238 2.971 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.242 2.987 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.233 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.948 0.006 4.195 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.023 0.006 4.261 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 1.241 2.949 0.007 4.197 77 1.231 3.005 0.005 4.241 78 1.242 2.975 0.007 4.225 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.963 0.004 4.195 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 1.234 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.958 0.006 4.201 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.213 91 1.231 3.009 0.005 4.245 92 1.240 2.968 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.239 2.996 0.010 4.245 95 1.227 2.997 0.004 4.228 96 1.246 2.980 0.010 4.236 97 1.244 2.958 0.011 4.213 98 1.246 2.957 0.011 4.213 99 1.245 2.959 0.011 4.214 100 1.245 2.950 0.011 4.206 101 1.246 2.941 0.011 4.198 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.153 112 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 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 108.12 239.24 16.07 363.42 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1085.737 User time (sec): 888.921 System time (sec): 196.816 Elapsed time (sec): 1086.099 Maximum memory used (kb): 946068. Average memory used (kb): N/A Minor page faults: 337492 Major page faults: 0 Voluntary context switches: 25494