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 22:38:29 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.090 0.609- 55 1.63 45 1.63 35 1.64 78 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.349 0.537- 39 1.63 43 1.64 35 1.66 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 0.315 0.597 0.613- 94 1.62 39 1.62 51 1.63 99 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.124 0.618- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.813 0.660 0.654- 92 1.64 97 1.64 82 1.67 62 1.69 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.610 0.495 0.721- 95 1.64 92 1.65 101 1.66 100 1.66 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.304 0.188 0.552- 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 0.352 0.442 0.595- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.59 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.150 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 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 0.370 0.688 0.559- 14 1.61 10 1.63 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.945 0.592- 3 1.63 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 0.870 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.928 0.544 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 0.780 0.202 0.557- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.58 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.438 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.665 0.105 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.391 0.151 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.823 0.720 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.880 0.979 0.595- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.687 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 0.582 0.665- 24 1.64 31 1.65 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.401 0.615 0.672- 117 0.96 10 1.62 95 0.555 0.345 0.699- 30 1.61 31 1.64 96 0.541 0.278 0.586- 110 0.99 30 1.66 97 0.836 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.368 0.672- 113 0.98 29 1.62 99 0.156 0.649 0.622- 114 0.98 10 1.64 100 0.739 0.453 0.764- 115 0.97 31 1.66 101 0.504 0.576 0.765- 116 0.97 31 1.66 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.611 0.232 0.563- 96 0.99 111 0.080 0.017 0.619- 45 0.98 112 0.772 0.862 0.697- 97 0.97 113 0.147 0.272 0.674- 98 0.98 114 0.108 0.618 0.657- 99 0.98 115 0.813 0.519 0.767- 100 0.97 116 0.538 0.571 0.804- 101 0.97 117 0.369 0.664 0.705- 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 0.302597690 0.089741630 0.609289980 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341316600 0.349410650 0.536846660 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.314819280 0.597312080 0.613486940 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339652800 0.842311970 0.538513700 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.810323640 0.124263250 0.617716430 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832755120 0.354219430 0.536251970 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813320410 0.659770810 0.654109130 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834849150 0.856744120 0.545493100 0.963624660 0.389610930 0.650773630 0.540064400 0.223527570 0.653176640 0.610088120 0.495335440 0.721134070 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.303915890 0.187904590 0.552399060 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.351872760 0.441503310 0.594868140 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192520090 0.405976650 0.514218350 0.261885800 0.073200270 0.356510000 0.149931190 0.073642870 0.636976960 0.008559350 0.147641230 0.336342060 0.896299030 0.232419210 0.658300890 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.369638580 0.687943750 0.559388150 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373176670 0.944556070 0.591688100 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180697270 0.869557260 0.520025400 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927611630 0.543550160 0.678285020 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.780164030 0.201644410 0.556585740 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916135290 0.430337270 0.586261600 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700837850 0.437559390 0.514620840 0.753356380 0.100451130 0.360046030 0.665376070 0.105050460 0.653217170 0.502812360 0.188906410 0.338139770 0.391277320 0.151371420 0.663060090 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823259320 0.719520170 0.587384240 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880248210 0.978991400 0.594747240 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687442280 0.908250040 0.519369630 0.770772090 0.624976230 0.359995680 0.666991060 0.582058770 0.665259050 0.514737690 0.684396840 0.334435130 0.401450720 0.615489130 0.671966820 0.555413530 0.344870020 0.699318680 0.540735940 0.278036880 0.586233160 0.836027690 0.785449780 0.699927290 0.120532330 0.368446120 0.672272750 0.156466840 0.648982600 0.622469770 0.739193040 0.452665180 0.763599590 0.504417300 0.575642620 0.765248950 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 0.611492180 0.232069920 0.563077830 0.080248930 0.016596290 0.618696710 0.771991740 0.861645310 0.696932930 0.147033460 0.271544160 0.673557950 0.108330080 0.617878150 0.656690390 0.812710440 0.519165100 0.766998030 0.538402490 0.571418620 0.804116080 0.369463560 0.663823270 0.705279750 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 0.30259769 0.08974163 0.60928998 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34131660 0.34941065 0.53684666 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31481928 0.59731208 0.61348694 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33965280 0.84231197 0.53851370 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81032364 0.12426325 0.61771643 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83275512 0.35421943 0.53625197 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81332041 0.65977081 0.65410913 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83484915 0.85674412 0.54549310 0.96362466 0.38961093 0.65077363 0.54006440 0.22352757 0.65317664 0.61008812 0.49533544 0.72113407 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30391589 0.18790459 0.55239906 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35187276 0.44150331 0.59486814 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19252009 0.40597665 0.51421835 0.26188580 0.07320027 0.35651000 0.14993119 0.07364287 0.63697696 0.00855935 0.14764123 0.33634206 0.89629903 0.23241921 0.65830089 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.36963858 0.68794375 0.55938815 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37317667 0.94455607 0.59168810 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18069727 0.86955726 0.52002540 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92761163 0.54355016 0.67828502 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78016403 0.20164441 0.55658574 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91613529 0.43033727 0.58626160 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70083785 0.43755939 0.51462084 0.75335638 0.10045113 0.36004603 0.66537607 0.10505046 0.65321717 0.50281236 0.18890641 0.33813977 0.39127732 0.15137142 0.66306009 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82325932 0.71952017 0.58738424 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88024821 0.97899140 0.59474724 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68744228 0.90825004 0.51936963 0.77077209 0.62497623 0.35999568 0.66699106 0.58205877 0.66525905 0.51473769 0.68439684 0.33443513 0.40145072 0.61548913 0.67196682 0.55541353 0.34487002 0.69931868 0.54073594 0.27803688 0.58623316 0.83602769 0.78544978 0.69992729 0.12053233 0.36844612 0.67227275 0.15646684 0.64898260 0.62246977 0.73919304 0.45266518 0.76359959 0.50441730 0.57564262 0.76524895 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 0.61149218 0.23206992 0.56307783 0.08024893 0.01659629 0.61869671 0.77199174 0.86164531 0.69693293 0.14703346 0.27154416 0.67355795 0.10833008 0.61787815 0.65669039 0.81271044 0.51916510 0.76699803 0.53840249 0.57141862 0.80411608 0.36946356 0.66382327 0.70527975 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.94860872 0.87447116 14.27425068 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32589817 3.40476919 12.57707176 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.06769981 5.82040005 14.37257571 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.30968557 8.20775738 12.61612664 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89605285 1.21086087 14.47166285 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11463237 3.45162748 12.56313955 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92525434 6.42901790 15.32425938 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13503727 8.34838886 12.77963779 9.38986705 3.79649358 15.24611636 5.26256033 2.17812417 15.30241331 5.94489387 4.82670703 16.89449823 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96145369 1.83100245 12.94142841 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.42876077 4.30214953 13.93638043 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87597736 3.95596639 12.04694295 2.55189904 0.71328685 8.35220220 1.46097749 0.71759969 14.92289239 0.08340505 1.43866339 7.87971415 8.73382456 2.26476716 15.42246259 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.60187661 6.70354404 13.10516657 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63635289 9.20405660 13.86187947 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76077202 8.47324420 12.18298866 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03894456 5.29652670 15.89064440 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.60216796 1.96488766 13.03951261 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92711543 4.19334407 13.73474916 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82918828 4.26371872 12.05637236 7.34094564 0.97882796 8.43504318 6.48363735 1.02364530 15.30336283 4.89956454 1.84076451 7.92183033 3.81273141 1.47501156 15.53395961 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02210226 7.01123478 13.76105001 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.57742024 9.53960548 13.93354802 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.69865756 8.85027903 12.16762549 7.51064989 6.08996838 8.43386359 6.49937433 5.67176691 15.58547614 5.01576877 6.66898182 7.83503921 3.91186428 5.99752304 15.74262363 5.41212717 3.36052383 16.38341425 5.26910403 2.70928033 13.73408288 8.14652134 7.65367400 16.39767257 1.17450559 3.59025690 15.74979086 1.52466296 6.32389413 14.58302258 7.20293352 4.41091437 17.88936684 4.91520358 5.60924589 17.92800752 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 5.95857548 2.26136356 13.19160722 0.78197125 0.16171956 14.49462854 7.52253455 8.39614763 16.32752167 1.43274108 2.64601319 15.77990011 1.05560297 6.02080241 15.38473232 7.91931059 5.05891087 17.96898441 5.24636615 5.56808589 18.83857421 3.60017116 6.46850637 16.52306829 -------------------------------------------------------------------------------------------------------- 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 1348 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) : 0.4237118E+04 (-0.2386387E+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 = 46090.00636294 -Hartree energ DENC = -76195.15293004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99730786 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00829878 eigenvalues EBANDS = -1930.78438059 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.11797779 eV energy without entropy = 4237.12627657 energy(sigma->0) = 4237.12074405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4667197E+04 (-0.4568576E+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 = 46090.00636294 -Hartree energ DENC = -76195.15293004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99730786 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01145483 eigenvalues EBANDS = -6598.00079836 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.07868636 eV energy without entropy = -430.09014119 energy(sigma->0) = -430.08250464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129588E+03 (-0.5108125E+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 = 46090.00636294 -Hartree energ DENC = -76195.15293004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99730786 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18120729 eigenvalues EBANDS = -7111.12939490 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.03753045 eV energy without entropy = -943.21873774 energy(sigma->0) = -943.09793288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1216767E+02 (-0.1212285E+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 = 46090.00636294 -Hartree energ DENC = -76195.15293004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99730786 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18484712 eigenvalues EBANDS = -7123.30070464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.20520035 eV energy without entropy = -955.39004747 energy(sigma->0) = -955.26681606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3986820E+00 (-0.3981481E+00) number of electron 560.0000451 magnetization augmentation part 51.8899077 magnetization Broyden mixing: rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01 rms(prec ) = 0.84385E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -76195.15293004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99730786 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18462794 eigenvalues EBANDS = -7123.69916745 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.60388234 eV energy without entropy = -955.78851029 energy(sigma->0) = -955.66542499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1080234E+03 (-0.4716575E+02) number of electron 560.0000380 magnetization augmentation part 42.2512328 magnetization Broyden mixing: rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01 rms(prec ) = 0.37964E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 1.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -77520.63522722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.86029078 PAW double counting = 45900.93791647 -45504.31353232 entropy T*S EENTRO = 0.06330039 eigenvalues EBANDS = -5750.21679675 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.58051472 eV energy without entropy = -847.64381510 energy(sigma->0) = -847.60161485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5849268E+00 (-0.1479525E+01) number of electron 560.0000379 magnetization augmentation part 41.5657783 magnetization Broyden mixing: rms(total) = 0.14777E+01 rms(broyden)= 0.14774E+01 rms(prec ) = 0.15073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 1.2856 1.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -77739.23807340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.02017156 PAW double counting = 65509.88582133 -65112.94601907 entropy T*S EENTRO = 0.09455727 eigenvalues EBANDS = -5542.53557951 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99558788 eV energy without entropy = -847.09014515 energy(sigma->0) = -847.02710697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3293471E+00 (-0.1676374E+00) number of electron 560.0000383 magnetization augmentation part 41.7878874 magnetization Broyden mixing: rms(total) = 0.60396E+00 rms(broyden)= 0.60388E+00 rms(prec ) = 0.62396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 1.0761 1.0761 2.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -77852.48321443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.07357396 PAW double counting = 75888.03027018 -75491.11391259 entropy T*S EENTRO = 0.03722733 eigenvalues EBANDS = -5432.93371914 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66624076 eV energy without entropy = -846.70346810 energy(sigma->0) = -846.67864987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.6340685E-01 (-0.8125085E-01) number of electron 560.0000380 magnetization augmentation part 41.7068746 magnetization Broyden mixing: rms(total) = 0.15506E+00 rms(broyden)= 0.15480E+00 rms(prec ) = 0.16973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 2.4848 1.1220 1.1220 0.7579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -77977.57104403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23770685 PAW double counting = 82737.80374818 -82341.45094031 entropy T*S EENTRO = 0.03598898 eigenvalues EBANDS = -5312.38182751 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60283392 eV energy without entropy = -846.63882289 energy(sigma->0) = -846.61483024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.4950639E-01 (-0.1606160E-01) number of electron 560.0000380 magnetization augmentation part 41.6774608 magnetization Broyden mixing: rms(total) = 0.12698E+00 rms(broyden)= 0.12674E+00 rms(prec ) = 0.14480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 2.4960 1.1813 1.1045 0.7508 0.7508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78005.95269962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.20124818 PAW double counting = 83219.58532064 -82823.25106860 entropy T*S EENTRO = 0.09781691 eigenvalues EBANDS = -5284.95747897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55332753 eV energy without entropy = -846.65114444 energy(sigma->0) = -846.58593316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.3834381E-01 (-0.1143506E-01) number of electron 560.0000381 magnetization augmentation part 41.6810764 magnetization Broyden mixing: rms(total) = 0.94347E-01 rms(broyden)= 0.93995E-01 rms(prec ) = 0.10669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1592 2.5393 1.1966 1.1159 0.7735 0.7735 0.5564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78010.55848750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31569754 PAW double counting = 83056.53109168 -82660.15043819 entropy T*S EENTRO = 0.13323715 eigenvalues EBANDS = -5280.50961834 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51498372 eV energy without entropy = -846.64822087 energy(sigma->0) = -846.55939611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) :-0.5348497E-03 (-0.1102792E-01) number of electron 560.0000380 magnetization augmentation part 41.6778408 magnetization Broyden mixing: rms(total) = 0.72866E-01 rms(broyden)= 0.72473E-01 rms(prec ) = 0.92302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 2.5306 1.6621 0.9852 0.9852 0.8323 0.8323 0.3716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78021.89799610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49625318 PAW double counting = 83034.95648199 -82638.54876254 entropy T*S EENTRO = 0.13401544 eigenvalues EBANDS = -5269.37904447 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51551857 eV energy without entropy = -846.64953402 energy(sigma->0) = -846.56019039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.5919923E-02 (-0.9125724E-02) number of electron 560.0000380 magnetization augmentation part 41.6777819 magnetization Broyden mixing: rms(total) = 0.91320E-01 rms(broyden)= 0.90668E-01 rms(prec ) = 0.11082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0373 2.5515 1.5181 0.8586 0.8586 1.0322 0.7820 0.4637 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78033.93160049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64187208 PAW double counting = 82749.96947857 -82353.50276749 entropy T*S EENTRO = 0.14041181 eigenvalues EBANDS = -5257.55052705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50959865 eV energy without entropy = -846.65001046 energy(sigma->0) = -846.55640258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.9304308E-02 (-0.2983109E-02) number of electron 560.0000380 magnetization augmentation part 41.6747180 magnetization Broyden mixing: rms(total) = 0.32488E-01 rms(broyden)= 0.32029E-01 rms(prec ) = 0.43102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 2.5263 1.9977 0.9150 0.9150 1.0000 1.0000 0.5511 0.5511 0.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78036.45102851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66020340 PAW double counting = 82773.12984436 -82376.66299381 entropy T*S EENTRO = 0.14123117 eigenvalues EBANDS = -5255.04108488 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50029434 eV energy without entropy = -846.64152551 energy(sigma->0) = -846.54737140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.7473164E-04 (-0.2144694E-02) number of electron 560.0000380 magnetization augmentation part 41.6754157 magnetization Broyden mixing: rms(total) = 0.43329E-01 rms(broyden)= 0.43154E-01 rms(prec ) = 0.55028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 2.5555 2.3817 1.0514 1.0514 0.8998 0.8396 0.8396 0.4461 0.4461 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78050.16176751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73956184 PAW double counting = 82569.43272968 -82172.91512599 entropy T*S EENTRO = 0.14581874 eigenvalues EBANDS = -5241.46497030 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50021961 eV energy without entropy = -846.64603835 energy(sigma->0) = -846.54882586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.2486785E-02 (-0.1946892E-02) number of electron 560.0000381 magnetization augmentation part 41.6760115 magnetization Broyden mixing: rms(total) = 0.28945E-01 rms(broyden)= 0.28726E-01 rms(prec ) = 0.37788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 2.5328 2.5328 0.9408 0.9408 1.0590 1.0590 0.7197 0.5371 0.5371 0.3815 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78059.58392835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80591259 PAW double counting = 82456.70538074 -82060.15519007 entropy T*S EENTRO = 0.14581900 eigenvalues EBANDS = -5232.13926066 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49773282 eV energy without entropy = -846.64355183 energy(sigma->0) = -846.54633916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.7894891E-04 (-0.6207364E-03) number of electron 560.0000380 magnetization augmentation part 41.6758143 magnetization Broyden mixing: rms(total) = 0.18292E-01 rms(broyden)= 0.18194E-01 rms(prec ) = 0.25372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 2.6033 2.6033 1.1079 1.1079 0.9661 0.9661 0.7587 0.7587 0.4602 0.4177 0.4177 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78066.11585020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82974153 PAW double counting = 82434.07157132 -82037.51167005 entropy T*S EENTRO = 0.14796540 eigenvalues EBANDS = -5225.64294580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49765387 eV energy without entropy = -846.64561927 energy(sigma->0) = -846.54697567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1134656E-02 (-0.3188488E-03) number of electron 560.0000380 magnetization augmentation part 41.6761939 magnetization Broyden mixing: rms(total) = 0.14371E-01 rms(broyden)= 0.14297E-01 rms(prec ) = 0.19775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0932 2.9621 2.5792 1.5111 1.1070 1.0639 1.0639 0.8745 0.8745 0.6421 0.4485 0.4485 0.3917 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78073.09296029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85808745 PAW double counting = 82426.29223823 -82029.72285385 entropy T*S EENTRO = 0.14773430 eigenvalues EBANDS = -5218.70456830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49878853 eV energy without entropy = -846.64652283 energy(sigma->0) = -846.54803330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3641502E-02 (-0.3559306E-03) number of electron 560.0000380 magnetization augmentation part 41.6755734 magnetization Broyden mixing: rms(total) = 0.10856E-01 rms(broyden)= 0.10749E-01 rms(prec ) = 0.13845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 3.4037 2.5848 1.9799 1.0556 1.0423 1.0423 0.9294 0.9294 0.6975 0.6975 0.4444 0.4444 0.3585 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78085.19224041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90061283 PAW double counting = 82447.58962784 -82051.01369507 entropy T*S EENTRO = 0.14987040 eigenvalues EBANDS = -5206.66013955 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50243003 eV energy without entropy = -846.65230043 energy(sigma->0) = -846.55238683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3029065E-02 (-0.1280651E-03) number of electron 560.0000380 magnetization augmentation part 41.6750918 magnetization Broyden mixing: rms(total) = 0.84794E-02 rms(broyden)= 0.84661E-02 rms(prec ) = 0.10341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1577 3.8881 2.5887 2.1346 0.9851 0.9851 1.0360 1.0263 1.0263 0.8027 0.8027 0.5807 0.4471 0.4471 0.3713 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78091.55471651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91993969 PAW double counting = 82468.19478560 -82071.62034656 entropy T*S EENTRO = 0.15070141 eigenvalues EBANDS = -5200.31935665 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50545910 eV energy without entropy = -846.65616050 energy(sigma->0) = -846.55569290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2141023E-02 (-0.5962437E-04) number of electron 560.0000380 magnetization augmentation part 41.6746653 magnetization Broyden mixing: rms(total) = 0.37246E-02 rms(broyden)= 0.36759E-02 rms(prec ) = 0.48824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1988 4.6106 2.6065 2.2045 1.1702 1.1702 1.1131 0.9133 0.9133 0.8587 0.8587 0.6285 0.6285 0.4460 0.4460 0.2443 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78095.10970971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92871567 PAW double counting = 82482.04085993 -82085.46950461 entropy T*S EENTRO = 0.15069341 eigenvalues EBANDS = -5196.77218874 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50760012 eV energy without entropy = -846.65829353 energy(sigma->0) = -846.55783126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1478511E-02 (-0.1846085E-04) number of electron 560.0000380 magnetization augmentation part 41.6745444 magnetization Broyden mixing: rms(total) = 0.39142E-02 rms(broyden)= 0.38969E-02 rms(prec ) = 0.46973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2447 5.3222 2.6649 2.3992 1.0541 1.0541 1.2031 1.0082 1.0082 1.0070 0.8318 0.8318 0.7070 0.5658 0.4449 0.4449 0.3684 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78097.42341710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93248609 PAW double counting = 82488.83009588 -82092.26061674 entropy T*S EENTRO = 0.15061778 eigenvalues EBANDS = -5194.46177845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50907863 eV energy without entropy = -846.65969641 energy(sigma->0) = -846.55928456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2805 total energy-change (2. order) :-0.9046098E-03 (-0.1342106E-04) number of electron 560.0000380 magnetization augmentation part 41.6744194 magnetization Broyden mixing: rms(total) = 0.22883E-02 rms(broyden)= 0.22651E-02 rms(prec ) = 0.28402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 5.9632 2.7253 2.5617 1.9629 0.9870 0.9870 1.1202 1.1202 1.0282 0.8213 0.8213 0.6833 0.6833 0.5566 0.4451 0.4451 0.3681 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78098.76895325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93165420 PAW double counting = 82494.80785901 -82098.24037696 entropy T*S EENTRO = 0.15062873 eigenvalues EBANDS = -5193.11432890 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50998324 eV energy without entropy = -846.66061198 energy(sigma->0) = -846.56019282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.6321377E-03 (-0.4886667E-05) number of electron 560.0000380 magnetization augmentation part 41.6745438 magnetization Broyden mixing: rms(total) = 0.12646E-02 rms(broyden)= 0.12624E-02 rms(prec ) = 0.15848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 6.6253 2.9328 2.5261 2.0926 1.0261 1.0261 1.1445 1.1445 1.1123 0.8174 0.8174 0.7631 0.7631 0.6350 0.5742 0.4451 0.4451 0.2443 0.3681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78099.47206250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93031433 PAW double counting = 82495.04996579 -82098.48339412 entropy T*S EENTRO = 0.15061475 eigenvalues EBANDS = -5192.40958755 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51061538 eV energy without entropy = -846.66123013 energy(sigma->0) = -846.56082029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2568358E-03 (-0.1722927E-05) number of electron 560.0000380 magnetization augmentation part 41.6744631 magnetization Broyden mixing: rms(total) = 0.84189E-03 rms(broyden)= 0.83786E-03 rms(prec ) = 0.10162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 6.9622 3.0546 2.5475 1.8358 1.8358 0.9910 0.9910 1.1056 1.1056 0.8051 0.8051 0.8963 0.8963 0.6636 0.6636 0.5499 0.4449 0.4449 0.2443 0.3681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78099.73035553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93006256 PAW double counting = 82493.87534360 -82097.30900155 entropy T*S EENTRO = 0.15057051 eigenvalues EBANDS = -5192.15102573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51087221 eV energy without entropy = -846.66144273 energy(sigma->0) = -846.56106239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1321912E-03 (-0.1049042E-05) number of electron 560.0000380 magnetization augmentation part 41.6744543 magnetization Broyden mixing: rms(total) = 0.51751E-03 rms(broyden)= 0.51557E-03 rms(prec ) = 0.65202E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 7.4617 3.4352 2.5696 2.0497 2.0497 0.9986 0.9986 1.0879 1.0879 0.7995 0.7995 0.8533 0.8533 0.7919 0.7919 0.6306 0.5619 0.4450 0.4450 0.2443 0.3681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78099.81423217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92968733 PAW double counting = 82492.89102311 -82096.32427282 entropy T*S EENTRO = 0.15049259 eigenvalues EBANDS = -5192.06723637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51100441 eV energy without entropy = -846.66149699 energy(sigma->0) = -846.56116860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.8162574E-04 (-0.6184854E-06) number of electron 560.0000380 magnetization augmentation part 41.6744833 magnetization Broyden mixing: rms(total) = 0.38684E-03 rms(broyden)= 0.38472E-03 rms(prec ) = 0.46358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 7.6935 3.4456 2.4867 2.4867 1.9144 1.1372 1.1372 0.9706 0.9706 1.0560 1.0560 0.8009 0.8009 0.7906 0.7906 0.7137 0.2443 0.4450 0.4450 0.3681 0.5958 0.5345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78099.88444488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92943037 PAW double counting = 82492.19626434 -82095.62922544 entropy T*S EENTRO = 0.15047477 eigenvalues EBANDS = -5191.99711912 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51108603 eV energy without entropy = -846.66156080 energy(sigma->0) = -846.56124429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2549504E-04 (-0.2916520E-06) number of electron 560.0000380 magnetization augmentation part 41.6744847 magnetization Broyden mixing: rms(total) = 0.26011E-03 rms(broyden)= 0.25900E-03 rms(prec ) = 0.30456E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 7.6951 3.5332 2.4800 2.4800 2.1056 1.2898 1.2898 0.9878 0.9878 1.0627 1.0627 0.8113 0.8113 0.7566 0.7566 0.7638 0.7638 0.2443 0.4450 0.4450 0.3681 0.5892 0.5569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78099.88560570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92961962 PAW double counting = 82491.11855525 -82094.55122162 entropy T*S EENTRO = 0.15044632 eigenvalues EBANDS = -5191.99643931 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51111153 eV energy without entropy = -846.66155784 energy(sigma->0) = -846.56126030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.1432713E-04 (-0.1369128E-06) number of electron 560.0000380 magnetization augmentation part 41.6744900 magnetization Broyden mixing: rms(total) = 0.17409E-03 rms(broyden)= 0.17388E-03 rms(prec ) = 0.20811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 7.9682 4.2590 2.6910 2.5694 2.3625 1.2784 1.0370 1.0370 0.9891 0.9891 1.0389 1.0389 1.0222 0.7982 0.7982 0.8406 0.8406 0.7399 0.2443 0.4450 0.4450 0.3681 0.6037 0.5459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78099.86776947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92967419 PAW double counting = 82491.11085361 -82094.54338601 entropy T*S EENTRO = 0.15041371 eigenvalues EBANDS = -5192.01444582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51112585 eV energy without entropy = -846.66153957 energy(sigma->0) = -846.56126376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9838230E-05 (-0.9322603E-07) number of electron 560.0000380 magnetization augmentation part 41.6744900 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46090.00636294 -Hartree energ DENC = -78099.86941769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92981495 PAW double counting = 82491.01015997 -82094.44261452 entropy T*S EENTRO = 0.15039124 eigenvalues EBANDS = -5192.01300357 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51113569 eV energy without entropy = -846.66152693 energy(sigma->0) = -846.56126611 -------------------------------------------------------------------------------------------------------- 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 -90.0970 2 -90.1134 3 -90.1396 4 -89.9215 5 -89.9572 6 -90.1073 7 -90.2602 8 -90.0500 9 -90.0652 10 -89.6215 11 -89.9211 12 -90.2166 13 -90.1046 14 -90.0123 15 -90.2196 16 -90.0755 17 -90.9637 18 -89.9251 19 -90.1894 20 -90.0764 21 -90.2589 22 -90.0078 23 -89.9993 24 -90.5273 25 -89.9263 26 -90.3212 27 -90.0878 28 -91.0910 29 -90.6163 30 -90.4458 31 -90.1842 32 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-.633E+01 -.541E+01 -.808E+00 0.927E-04 -.388E-04 0.693E-04 -.106E+02 -.116E+02 -.196E+03 0.133E+02 0.113E+02 0.204E+03 -.267E+01 0.239E+00 -.792E+01 -.564E-04 -.487E-04 0.661E-04 0.437E+02 -.679E+02 -.207E+03 -.463E+02 0.721E+02 0.214E+03 0.252E+01 -.410E+01 -.714E+01 0.853E-05 -.358E-04 0.220E-04 ----------------------------------------------------------------------------------------------- -.936E+02 -.796E+02 0.502E+02 0.384E-12 0.867E-12 -.455E-12 0.936E+02 0.796E+02 -.501E+02 0.107E-02 -.175E-02 -.480E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.046946 0.009502 0.038564 3.58959 1.21708 7.20073 -0.057469 -0.049308 0.028349 2.94861 0.87447 14.27425 0.055722 -0.084547 -0.008628 0.92656 3.88259 3.51145 -0.024513 -0.002526 0.086748 0.85831 3.73111 10.84176 -0.251172 0.298428 -0.702749 3.37277 3.62283 5.36114 0.019007 0.009664 0.078598 3.32590 3.40477 12.57707 0.018731 0.008559 0.094425 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0.484414 8.29882 8.29484 5.30974 0.010526 -0.017244 0.129683 8.13504 8.34839 12.77964 -0.101498 -0.064638 0.014799 9.38987 3.79649 15.24612 0.003271 0.041650 0.024387 5.26256 2.17812 15.30241 0.042004 -0.083286 -0.047402 5.94489 4.82671 16.89450 0.145550 -0.249380 -0.096785 0.64439 0.17696 2.42622 -0.011098 -0.008952 -0.033999 0.74100 0.30869 10.27768 -0.129085 0.038190 -0.135289 2.88448 2.37469 6.29324 -0.006139 0.042572 -0.023486 2.96145 1.83100 12.94143 0.030304 0.045509 -0.031594 1.45151 2.64674 2.52576 0.006004 0.007322 -0.042886 1.46876 2.72366 9.72716 -0.027665 -0.083445 -0.051231 4.02164 4.79926 6.28100 0.007852 -0.112591 -0.062629 3.42876 4.30215 13.93638 -0.015973 -0.005610 0.005887 4.47974 3.03892 4.31776 0.057487 -0.021520 -0.053650 4.31661 3.68215 11.26569 -0.478560 -0.682068 1.257601 2.11706 4.27240 4.55941 -0.073440 0.018775 -0.057349 1.87598 3.95597 12.04694 0.008145 -0.006832 0.011323 2.55190 0.71329 8.35220 0.038855 0.002154 -0.028530 1.46098 0.71760 14.92289 -0.022210 0.020569 0.009574 0.08341 1.43866 7.87971 -0.018304 0.030294 -0.044218 8.73382 2.26477 15.42246 0.013220 0.043747 0.037831 0.44175 5.09899 2.57529 0.004411 -0.002091 -0.020375 0.63773 5.16482 10.10864 -0.231892 0.113668 -0.333129 2.95125 7.26048 6.28911 -0.025585 0.084694 -0.071380 3.60188 6.70354 13.10517 0.017034 -0.024510 0.002215 1.56248 7.45987 2.50371 0.001983 -0.013136 -0.035301 1.35048 7.61258 9.66019 -0.022444 0.092381 0.086188 4.05657 9.69745 6.29069 0.016427 -0.063450 -0.046030 3.63635 9.20406 13.86188 -0.016922 0.048977 0.060722 4.59099 7.91576 4.35308 0.063860 0.008322 -0.047346 4.23281 8.50859 11.33557 0.395743 0.271025 -0.523937 2.22236 9.13945 4.50719 -0.070868 0.020936 -0.059487 1.76077 8.47324 12.18299 0.019659 0.019608 -0.019273 2.64685 5.65476 8.40204 0.017311 0.021507 -0.053239 0.22681 6.28753 7.66557 0.010642 0.046950 -0.051505 9.03894 5.29653 15.89064 -0.077819 0.071176 -0.013175 5.38392 9.65427 2.45359 0.028757 -0.018803 -0.030299 5.55520 0.81078 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0.95210 1.12076 2.52247 -0.001037 -0.003753 0.005143 1.89314 2.93082 1.70904 0.006666 -0.012046 0.018592 0.88183 5.99330 2.57623 -0.000643 -0.007712 0.010545 1.99364 7.70856 1.66965 0.000953 -0.009655 0.034160 5.71907 0.84666 2.54068 0.000894 -0.013165 -0.012560 6.66177 2.60193 1.68657 0.001489 -0.006229 0.023536 5.72170 5.71592 2.54705 0.005243 -0.006612 0.007984 6.71525 7.45201 1.67072 0.007599 -0.012537 0.030555 5.95858 2.26136 13.19161 0.000243 0.048245 0.012159 0.78197 0.16172 14.49463 -0.035879 -0.025321 -0.022912 7.52253 8.39615 16.32752 0.033781 0.032721 0.030504 1.43274 2.64601 15.77990 0.040938 -0.009273 0.008850 1.05560 6.02080 15.38473 -0.034769 0.022887 -0.036478 7.91931 5.05891 17.96898 0.143994 0.010929 -0.005220 5.24637 5.56809 18.83857 0.062972 -0.052978 0.103091 3.60017 6.46851 16.52307 -0.113351 0.127815 0.178783 ----------------------------------------------------------------------------------- total drift: 0.033158 -0.034938 0.087957 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5111356918 eV energy without entropy= -846.6615269327 energy(sigma->0) = -846.56126611 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.984 0.501 2.115 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.475 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.995 0.510 2.137 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.530 2.160 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 2.040 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 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.931 0.456 2.005 25 0.629 0.983 0.501 2.112 26 0.616 0.968 0.504 2.087 27 0.617 0.981 0.519 2.116 28 0.597 0.882 0.424 1.903 29 0.622 0.954 0.472 2.049 30 0.623 0.967 0.488 2.077 31 0.618 0.942 0.466 2.026 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.973 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.998 0.006 4.242 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 1.239 3.005 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.993 0.006 4.238 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 4.231 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.951 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.237 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.950 0.006 4.197 77 1.231 3.006 0.005 4.241 78 1.243 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.961 0.004 4.193 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.953 0.005 4.197 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.215 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 1.239 2.991 0.010 4.240 95 1.228 3.000 0.004 4.232 96 1.247 2.975 0.011 4.232 97 1.244 2.952 0.011 4.207 98 1.246 2.956 0.011 4.214 99 1.245 2.959 0.010 4.214 100 1.244 2.956 0.011 4.211 101 1.247 2.950 0.011 4.209 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.155 0.006 0.000 0.161 117 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 108.14 239.31 16.11 363.55 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): 1076.166 User time (sec): 874.511 System time (sec): 201.655 Elapsed time (sec): 1076.914 Maximum memory used (kb): 945396. Average memory used (kb): N/A Minor page faults: 343682 Major page faults: 0 Voluntary context switches: 25194