iterations/neb0_image08_iter46_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 11:00:32 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.351 0.537- 39 1.63 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 0.317 0.597 0.614- 39 1.62 94 1.62 99 1.63 51 1.63 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.658 0.654- 92 1.63 97 1.64 82 1.67 62 1.69 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.609 0.495 0.721- 95 1.63 92 1.65 100 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 1.64 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 0.354 0.442 0.595- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.407 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.67 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.374 0.689 0.561- 14 1.61 10 1.63 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.945 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.867 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.925 0.541 0.678- 29 1.67 24 1.69 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.201 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.917 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.667 0.104 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.149 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.824 0.718 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.666 0.581 0.665- 24 1.63 31 1.65 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.673- 117 0.98 10 1.62 95 0.553 0.346 0.699- 30 1.61 31 1.63 96 0.542 0.277 0.586- 110 0.99 30 1.65 97 0.833 0.783 0.700- 112 0.97 24 1.64 98 0.120 0.366 0.672- 113 0.98 29 1.62 99 0.159 0.649 0.623- 114 0.98 10 1.63 100 0.736 0.452 0.764- 115 0.97 31 1.66 101 0.504 0.580 0.765- 116 0.98 31 1.67 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.613 0.230 0.563- 96 0.99 111 0.081 0.017 0.619- 45 0.98 112 0.770 0.860 0.696- 97 0.97 113 0.147 0.269 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.518 0.768- 100 0.97 116 0.536 0.573 0.804- 101 0.98 117 0.370 0.668 0.706- 94 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.303758530 0.089711430 0.609461850 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341784630 0.350953070 0.537281320 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.316648970 0.597381170 0.614321450 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340441750 0.841602270 0.538686740 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811383680 0.123317610 0.617273370 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832690950 0.353945370 0.536159710 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812104030 0.657621420 0.653518620 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835086120 0.856231630 0.545336630 0.963695550 0.388260970 0.650648750 0.541212310 0.222874500 0.652770230 0.608616400 0.495054280 0.720696470 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304903950 0.189706840 0.553165480 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354352930 0.442136640 0.595353950 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192638200 0.406528860 0.514377310 0.261885800 0.073200270 0.356510000 0.150757140 0.074063160 0.637106930 0.008559350 0.147641230 0.336342060 0.896048140 0.231722870 0.658196550 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374242730 0.689146380 0.561042190 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373156450 0.944972580 0.591582460 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181277610 0.866699340 0.519854650 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925306930 0.541099670 0.678401580 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781371870 0.200776090 0.556159820 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916562650 0.429830530 0.586085970 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700648620 0.437233260 0.514694900 0.753356380 0.100451130 0.360046030 0.666578940 0.104403980 0.652826180 0.502812360 0.188906410 0.338139770 0.393553290 0.148960100 0.663317650 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.824361050 0.718310010 0.586974580 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.882707440 0.978669690 0.594247990 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687759480 0.908114140 0.519462120 0.770772090 0.624976230 0.359995680 0.665541330 0.580673610 0.664698080 0.514737690 0.684396840 0.334435130 0.402023180 0.615106920 0.673187010 0.552593220 0.346166340 0.698543800 0.542315780 0.276555100 0.585786250 0.832719790 0.782984300 0.699734290 0.120427890 0.366473880 0.672321940 0.158631420 0.649132600 0.623304650 0.735751470 0.452015630 0.764049290 0.504057930 0.579738460 0.764662620 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 0.612915270 0.230461730 0.562576820 0.081401300 0.016750610 0.618627240 0.769694690 0.859798100 0.695619150 0.146801870 0.269395830 0.673439900 0.109002170 0.617256630 0.656964550 0.809566470 0.518404930 0.767519160 0.536403360 0.572701700 0.803965280 0.369775910 0.667989550 0.706062640 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 0.30375853 0.08971143 0.60946185 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34178463 0.35095307 0.53728132 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31664897 0.59738117 0.61432145 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34044175 0.84160227 0.53868674 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81138368 0.12331761 0.61727337 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83269095 0.35394537 0.53615971 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81210403 0.65762142 0.65351862 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83508612 0.85623163 0.54533663 0.96369555 0.38826097 0.65064875 0.54121231 0.22287450 0.65277023 0.60861640 0.49505428 0.72069647 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30490395 0.18970684 0.55316548 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35435293 0.44213664 0.59535395 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19263820 0.40652886 0.51437731 0.26188580 0.07320027 0.35651000 0.15075714 0.07406316 0.63710693 0.00855935 0.14764123 0.33634206 0.89604814 0.23172287 0.65819655 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37424273 0.68914638 0.56104219 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37315645 0.94497258 0.59158246 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18127761 0.86669934 0.51985465 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92530693 0.54109967 0.67840158 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78137187 0.20077609 0.55615982 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91656265 0.42983053 0.58608597 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70064862 0.43723326 0.51469490 0.75335638 0.10045113 0.36004603 0.66657894 0.10440398 0.65282618 0.50281236 0.18890641 0.33813977 0.39355329 0.14896010 0.66331765 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82436105 0.71831001 0.58697458 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88270744 0.97866969 0.59424799 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68775948 0.90811414 0.51946212 0.77077209 0.62497623 0.35999568 0.66554133 0.58067361 0.66469808 0.51473769 0.68439684 0.33443513 0.40202318 0.61510692 0.67318701 0.55259322 0.34616634 0.69854380 0.54231578 0.27655510 0.58578625 0.83271979 0.78298430 0.69973429 0.12042789 0.36647388 0.67232194 0.15863142 0.64913260 0.62330465 0.73575147 0.45201563 0.76404929 0.50405793 0.57973846 0.76466262 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 0.61291527 0.23046173 0.56257682 0.08140130 0.01675061 0.61862724 0.76969469 0.85979810 0.69561915 0.14680187 0.26939583 0.67343990 0.10900217 0.61725663 0.65696455 0.80956647 0.51840493 0.76751916 0.53640336 0.57270170 0.80396528 0.36977591 0.66798955 0.70606264 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95992032 0.87417688 14.27827719 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33045881 3.41979902 12.58725483 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.08552889 5.82107328 14.39212635 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31737335 8.20084183 12.62018056 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90638222 1.20164625 14.46128298 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11400708 3.44895695 12.56097811 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91340154 6.40807356 15.31042510 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13734638 8.34339500 12.77597206 9.39055782 3.78333914 15.24319071 5.27374594 2.17176045 15.29289206 5.93055296 4.82396732 16.88424628 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97108166 1.84856416 12.95938385 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45292834 4.30832090 13.94776183 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87712827 3.96134730 12.05066702 2.55189904 0.71328685 8.35220220 1.46902581 0.72169513 14.92593728 0.08340505 1.43866339 7.87971415 8.73137981 2.25798180 15.42001815 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.64674092 6.71526285 13.14391689 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63615586 9.20811521 13.85940457 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76642704 8.44539571 12.17898839 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01648682 5.27264834 15.89337513 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61393754 1.95642647 13.02953429 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93127976 4.18840623 13.73063456 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82734436 4.26054080 12.05810741 7.34094564 0.97882796 8.43504318 6.49535850 1.01734579 15.29420284 4.89956454 1.84076451 7.92183033 3.83490919 1.45151488 15.53999364 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.03283787 6.99944260 13.75145263 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.60138376 9.53647063 13.92185175 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70174846 8.84895478 12.16979232 7.51064989 6.08996838 8.43386359 6.48524769 5.65826947 15.57233391 5.01576877 6.66898182 7.83503921 3.91744251 5.99379866 15.77120985 5.38464517 3.37315559 16.36526061 5.28449850 2.69484139 13.72361281 8.11428810 7.62964957 16.39315103 1.17348790 3.57103876 15.75094327 1.54575532 6.32535578 14.60258188 7.16939776 4.40458494 17.89990227 4.91170177 5.64915707 17.91427117 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 5.97244252 2.24569284 13.17986971 0.79320032 0.16322330 14.49300102 7.50015136 8.37814782 16.29674285 1.43048440 2.62507917 15.77713448 1.06215203 6.01474612 15.39115525 7.88867474 5.05150353 17.98119327 5.22688599 5.58058863 18.83504131 3.60321480 6.50910393 16.54140959 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4237020E+04 (-0.2386315E+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 = 46091.80445329 -Hartree energ DENC = -76197.87504865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98119074 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00581911 eigenvalues EBANDS = -1929.94424944 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.02044324 eV energy without entropy = 4237.02626235 energy(sigma->0) = 4237.02238295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665071E+04 (-0.4566089E+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 = 46091.80445329 -Hartree energ DENC = -76197.87504865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98119074 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01019700 eigenvalues EBANDS = -6595.03087166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.05016287 eV energy without entropy = -428.06035987 energy(sigma->0) = -428.05356187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147955E+03 (-0.5126003E+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 = 46091.80445329 -Hartree energ DENC = -76197.87504865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98119074 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17275890 eigenvalues EBANDS = -7109.98890349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.84563281 eV energy without entropy = -943.01839170 energy(sigma->0) = -942.90321910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1228037E+02 (-0.1223410E+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 = 46091.80445329 -Hartree energ DENC = -76197.87504865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98119074 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17786456 eigenvalues EBANDS = -7122.27438075 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12600441 eV energy without entropy = -955.30386896 energy(sigma->0) = -955.18529259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4047084E+00 (-0.4041771E+00) number of electron 560.0000538 magnetization augmentation part 51.8845328 magnetization Broyden mixing: rms(total) = 0.81257E+01 rms(broyden)= 0.81200E+01 rms(prec ) = 0.84382E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -76197.87504865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98119074 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17737790 eigenvalues EBANDS = -7122.67860248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.53071280 eV energy without entropy = -955.70809070 energy(sigma->0) = -955.58983877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1079841E+03 (-0.4713307E+02) number of electron 560.0000450 magnetization augmentation part 42.2461598 magnetization Broyden mixing: rms(total) = 0.37632E+01 rms(broyden)= 0.37609E+01 rms(prec ) = 0.37969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 1.1334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -77523.58739005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.82185001 PAW double counting = 45901.07241541 -45504.44300836 entropy T*S EENTRO = 0.06671848 eigenvalues EBANDS = -5748.99878271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.54657293 eV energy without entropy = -847.61329141 energy(sigma->0) = -847.56881242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6015704E+00 (-0.1479315E+01) number of electron 560.0000448 magnetization augmentation part 41.5612994 magnetization Broyden mixing: rms(total) = 0.14805E+01 rms(broyden)= 0.14802E+01 rms(prec ) = 0.15104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 1.2864 1.2864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -77741.17115136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.97300471 PAW double counting = 65504.95348394 -65108.00452958 entropy T*S EENTRO = 0.10310712 eigenvalues EBANDS = -5542.32054170 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94500257 eV energy without entropy = -847.04810970 energy(sigma->0) = -846.97937162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3047966E+00 (-0.2040657E+00) number of electron 560.0000453 magnetization augmentation part 41.7811864 magnetization Broyden mixing: rms(total) = 0.60715E+00 rms(broyden)= 0.60705E+00 rms(prec ) = 0.62668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 1.0699 1.0699 2.2861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -77853.48548723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.03688704 PAW double counting = 75920.65651114 -75523.72777221 entropy T*S EENTRO = 0.02539232 eigenvalues EBANDS = -5433.66736129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64020595 eV energy without entropy = -846.66559827 energy(sigma->0) = -846.64867006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.8809661E-01 (-0.7888320E-01) number of electron 560.0000451 magnetization augmentation part 41.7062503 magnetization Broyden mixing: rms(total) = 0.14715E+00 rms(broyden)= 0.14696E+00 rms(prec ) = 0.16109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 2.4803 1.1282 1.1282 0.8052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -77971.50346070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.03202632 PAW double counting = 82626.92228654 -82230.53854315 entropy T*S EENTRO = 0.02897613 eigenvalues EBANDS = -5320.01501875 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55210934 eV energy without entropy = -846.58108547 energy(sigma->0) = -846.56176805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.4201234E-01 (-0.1565951E-01) number of electron 560.0000450 magnetization augmentation part 41.6704863 magnetization Broyden mixing: rms(total) = 0.12383E+00 rms(broyden)= 0.12356E+00 rms(prec ) = 0.14030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 2.4953 1.2468 1.0741 0.8231 0.8231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78004.16241727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17126946 PAW double counting = 83244.07774782 -82847.72471915 entropy T*S EENTRO = 0.09540575 eigenvalues EBANDS = -5288.48900789 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51009700 eV energy without entropy = -846.60550275 energy(sigma->0) = -846.54189892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.1227316E-01 (-0.7149673E-02) number of electron 560.0000454 magnetization augmentation part 41.6778017 magnetization Broyden mixing: rms(total) = 0.15657E+00 rms(broyden)= 0.15570E+00 rms(prec ) = 0.18248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1362 2.5056 1.4090 1.0234 0.8012 0.6901 0.3879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78009.38024097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29449761 PAW double counting = 83051.02986211 -82654.62275644 entropy T*S EENTRO = 0.12237807 eigenvalues EBANDS = -5283.46318850 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49782384 eV energy without entropy = -846.62020191 energy(sigma->0) = -846.53861653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3831 total energy-change (2. order) : 0.1999898E-01 (-0.6616483E-02) number of electron 560.0000450 magnetization augmentation part 41.6683627 magnetization Broyden mixing: rms(total) = 0.97888E-01 rms(broyden)= 0.96922E-01 rms(prec ) = 0.10936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0811 2.5461 1.3669 1.0639 0.9197 0.9197 0.3757 0.3757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78019.97887756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42173151 PAW double counting = 82952.64290777 -82556.21355943 entropy T*S EENTRO = 0.13021744 eigenvalues EBANDS = -5273.00186885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47782486 eV energy without entropy = -846.60804229 energy(sigma->0) = -846.52123067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) : 0.6443624E-02 (-0.8357168E-02) number of electron 560.0000450 magnetization augmentation part 41.6718483 magnetization Broyden mixing: rms(total) = 0.54190E-01 rms(broyden)= 0.53858E-01 rms(prec ) = 0.71409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 2.5505 1.6197 1.0456 1.0456 1.0383 0.6912 0.3474 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78027.67911287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51979560 PAW double counting = 82898.05725886 -82501.59802549 entropy T*S EENTRO = 0.13236022 eigenvalues EBANDS = -5265.42528183 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47138123 eV energy without entropy = -846.60374145 energy(sigma->0) = -846.51550131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.4417882E-02 (-0.5807538E-02) number of electron 560.0000450 magnetization augmentation part 41.6722623 magnetization Broyden mixing: rms(total) = 0.60755E-01 rms(broyden)= 0.60373E-01 rms(prec ) = 0.75438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0030 2.5699 1.5324 1.1054 1.1054 1.0602 0.5310 0.4521 0.3356 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78038.19102625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60992362 PAW double counting = 82702.83106684 -82306.32893947 entropy T*S EENTRO = 0.13556277 eigenvalues EBANDS = -5255.04517514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46696335 eV energy without entropy = -846.60252612 energy(sigma->0) = -846.51215094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4843936E-02 (-0.2298737E-02) number of electron 560.0000451 magnetization augmentation part 41.6711678 magnetization Broyden mixing: rms(total) = 0.30335E-01 rms(broyden)= 0.30020E-01 rms(prec ) = 0.41281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 2.5088 2.3750 1.0321 1.0321 0.9715 0.9715 0.4750 0.4750 0.3127 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78043.02771104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65117275 PAW double counting = 82686.84366263 -82290.33302610 entropy T*S EENTRO = 0.13772112 eigenvalues EBANDS = -5250.25556305 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46211941 eV energy without entropy = -846.59984054 energy(sigma->0) = -846.50802645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) :-0.1867037E-02 (-0.3366755E-02) number of electron 560.0000450 magnetization augmentation part 41.6709835 magnetization Broyden mixing: rms(total) = 0.56615E-01 rms(broyden)= 0.56306E-01 rms(prec ) = 0.73646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0298 2.5683 2.3544 1.0724 1.0724 1.0343 1.0343 0.6739 0.5053 0.3683 0.3683 0.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78056.44615319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73808444 PAW double counting = 82484.80383963 -82088.24934677 entropy T*S EENTRO = 0.14330339 eigenvalues EBANDS = -5236.97533823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46398645 eV energy without entropy = -846.60728984 energy(sigma->0) = -846.51175425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.4547631E-02 (-0.1708811E-02) number of electron 560.0000451 magnetization augmentation part 41.6701831 magnetization Broyden mixing: rms(total) = 0.21461E-01 rms(broyden)= 0.21137E-01 rms(prec ) = 0.27894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 2.5797 2.5797 1.1757 1.1757 1.0725 1.0725 0.7214 0.6186 0.6186 0.3648 0.3648 0.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78064.14317767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77716981 PAW double counting = 82467.97294814 -82071.40650712 entropy T*S EENTRO = 0.14266094 eigenvalues EBANDS = -5229.32415720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45943882 eV energy without entropy = -846.60209976 energy(sigma->0) = -846.50699247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2038458E-02 (-0.8627354E-03) number of electron 560.0000451 magnetization augmentation part 41.6705784 magnetization Broyden mixing: rms(total) = 0.25048E-01 rms(broyden)= 0.24935E-01 rms(prec ) = 0.30071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0392 2.6828 2.6119 1.1890 1.1890 1.1337 1.1337 0.7908 0.6489 0.6489 0.4476 0.3715 0.3715 0.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78073.77085769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81006567 PAW double counting = 82432.40752329 -82035.82568428 entropy T*S EENTRO = 0.14435233 eigenvalues EBANDS = -5219.74850087 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46147728 eV energy without entropy = -846.60582960 energy(sigma->0) = -846.50959472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1626375E-02 (-0.2460408E-03) number of electron 560.0000451 magnetization augmentation part 41.6705289 magnetization Broyden mixing: rms(total) = 0.20372E-01 rms(broyden)= 0.20334E-01 rms(prec ) = 0.24348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0736 3.0475 2.6148 1.3497 1.3497 1.1458 1.1458 0.7653 0.7653 0.6250 0.5973 0.5973 0.3693 0.3693 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78080.55497857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83075748 PAW double counting = 82434.01693293 -82037.43005341 entropy T*S EENTRO = 0.14578928 eigenvalues EBANDS = -5212.99317564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46310365 eV energy without entropy = -846.60889293 energy(sigma->0) = -846.51170008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.2469287E-02 (-0.4396763E-03) number of electron 560.0000450 magnetization augmentation part 41.6701740 magnetization Broyden mixing: rms(total) = 0.10444E-01 rms(broyden)= 0.10243E-01 rms(prec ) = 0.13589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 3.6165 2.5925 1.7233 1.2741 1.2741 1.0887 0.8269 0.8269 0.6685 0.6685 0.6107 0.6107 0.3688 0.3688 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78087.59788486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85548609 PAW double counting = 82433.87993689 -82037.28813875 entropy T*S EENTRO = 0.14734411 eigenvalues EBANDS = -5205.98394071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46557294 eV energy without entropy = -846.61291705 energy(sigma->0) = -846.51468764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2824376E-02 (-0.9443824E-04) number of electron 560.0000450 magnetization augmentation part 41.6697394 magnetization Broyden mixing: rms(total) = 0.72213E-02 rms(broyden)= 0.72088E-02 rms(prec ) = 0.87547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1364 3.9355 2.5832 2.1711 1.2225 1.2225 1.0123 0.9662 0.9662 0.7046 0.7046 0.5920 0.5920 0.3687 0.3687 0.4851 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78092.82074951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87022064 PAW double counting = 82464.19695923 -82067.60737586 entropy T*S EENTRO = 0.14726467 eigenvalues EBANDS = -5200.77634077 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46839731 eV energy without entropy = -846.61566198 energy(sigma->0) = -846.51748554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1405012E-02 (-0.2709550E-04) number of electron 560.0000450 magnetization augmentation part 41.6694595 magnetization Broyden mixing: rms(total) = 0.55634E-02 rms(broyden)= 0.55407E-02 rms(prec ) = 0.67810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 4.3069 2.6194 2.2655 1.3391 1.3391 1.0083 1.0083 1.0060 0.7638 0.7638 0.6404 0.6404 0.5482 0.5482 0.3689 0.3689 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78095.28871872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87555103 PAW double counting = 82481.26670806 -82084.67961394 entropy T*S EENTRO = 0.14759045 eigenvalues EBANDS = -5198.31294349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46980233 eV energy without entropy = -846.61739278 energy(sigma->0) = -846.51899914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1530544E-02 (-0.2141014E-04) number of electron 560.0000450 magnetization augmentation part 41.6692710 magnetization Broyden mixing: rms(total) = 0.57640E-02 rms(broyden)= 0.57537E-02 rms(prec ) = 0.69129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 5.3827 2.6583 2.2563 1.2095 1.2095 1.2080 1.1892 1.1892 0.9224 0.9224 0.6713 0.6713 0.5710 0.5710 0.3688 0.3688 0.4905 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78097.57110035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87865217 PAW double counting = 82491.54877161 -82094.96441661 entropy T*S EENTRO = 0.14791190 eigenvalues EBANDS = -5196.03277588 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47133287 eV energy without entropy = -846.61924477 energy(sigma->0) = -846.52063684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.9391323E-03 (-0.1562987E-04) number of electron 560.0000450 magnetization augmentation part 41.6691844 magnetization Broyden mixing: rms(total) = 0.43278E-02 rms(broyden)= 0.43130E-02 rms(prec ) = 0.56594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 5.9111 2.8037 2.5713 1.5696 1.5696 1.1699 1.1043 0.9897 0.9897 0.7214 0.7214 0.7349 0.7349 0.6093 0.6093 0.3688 0.3688 0.4996 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78099.01232286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88053606 PAW double counting = 82493.94281610 -82097.35997311 entropy T*S EENTRO = 0.14770025 eigenvalues EBANDS = -5194.59265272 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47227200 eV energy without entropy = -846.61997225 energy(sigma->0) = -846.52150542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2823 total energy-change (2. order) :-0.4565659E-03 (-0.1589628E-04) number of electron 560.0000450 magnetization augmentation part 41.6691264 magnetization Broyden mixing: rms(total) = 0.32501E-02 rms(broyden)= 0.31969E-02 rms(prec ) = 0.38532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 6.3106 2.6915 2.4727 1.6676 1.3865 1.3865 1.0070 1.0070 1.0265 0.8787 0.7758 0.7758 0.7048 0.7048 0.6036 0.6036 0.3688 0.3688 0.4948 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78099.59652106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87896073 PAW double counting = 82499.22569006 -82102.64401092 entropy T*S EENTRO = 0.14735706 eigenvalues EBANDS = -5194.00582872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47272857 eV energy without entropy = -846.62008563 energy(sigma->0) = -846.52184759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1371743E-03 (-0.7850017E-05) number of electron 560.0000450 magnetization augmentation part 41.6691903 magnetization Broyden mixing: rms(total) = 0.10684E-02 rms(broyden)= 0.10504E-02 rms(prec ) = 0.12720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 6.6218 2.7496 2.5245 1.9369 1.3984 1.3984 0.9840 0.9840 0.9578 0.9578 0.8171 0.8171 0.8184 0.7097 0.7097 0.6072 0.6072 0.3688 0.3688 0.4966 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78099.87968956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87976564 PAW double counting = 82495.43675100 -82098.85446153 entropy T*S EENTRO = 0.14750189 eigenvalues EBANDS = -5193.72435746 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47286574 eV energy without entropy = -846.62036764 energy(sigma->0) = -846.52203304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1390730E-03 (-0.2513248E-05) number of electron 560.0000450 magnetization augmentation part 41.6692456 magnetization Broyden mixing: rms(total) = 0.12195E-02 rms(broyden)= 0.12130E-02 rms(prec ) = 0.14225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 7.3254 3.2358 2.6282 2.1313 1.4456 1.4456 1.1404 1.1404 1.1048 1.0348 1.0348 0.7893 0.7893 0.6923 0.6923 0.7081 0.6011 0.6011 0.3688 0.3688 0.4978 0.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78099.90627161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87909985 PAW double counting = 82494.89011971 -82098.30798144 entropy T*S EENTRO = 0.14734236 eigenvalues EBANDS = -5193.69693796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47300482 eV energy without entropy = -846.62034718 energy(sigma->0) = -846.52211894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1354873E-03 (-0.1063915E-05) number of electron 560.0000450 magnetization augmentation part 41.6692404 magnetization Broyden mixing: rms(total) = 0.10116E-02 rms(broyden)= 0.10104E-02 rms(prec ) = 0.12628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 7.5411 3.3352 2.5773 2.0475 2.0475 1.3035 1.3035 1.0728 1.0728 0.9036 0.9036 0.8311 0.8311 0.7850 0.7850 0.6797 0.6797 0.6120 0.6120 0.3688 0.3688 0.2875 0.4971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78100.08506076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87922834 PAW double counting = 82494.52444234 -82097.94234567 entropy T*S EENTRO = 0.14732098 eigenvalues EBANDS = -5193.51834982 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47314030 eV energy without entropy = -846.62046128 energy(sigma->0) = -846.52224730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1829692E-04 (-0.5747844E-06) number of electron 560.0000450 magnetization augmentation part 41.6692391 magnetization Broyden mixing: rms(total) = 0.85416E-03 rms(broyden)= 0.85325E-03 rms(prec ) = 0.10890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 7.5073 3.3984 2.5413 2.1438 2.1438 1.3329 1.3329 1.0622 1.0622 0.9251 0.9251 0.8731 0.8731 0.6835 0.6835 0.7141 0.7141 0.6071 0.6071 0.3688 0.3688 0.2875 0.5002 0.5294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78100.10454509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87917119 PAW double counting = 82494.27635538 -82097.69420208 entropy T*S EENTRO = 0.14731271 eigenvalues EBANDS = -5193.49887499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47315860 eV energy without entropy = -846.62047131 energy(sigma->0) = -846.52226284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.7801158E-05 (-0.1453878E-06) number of electron 560.0000450 magnetization augmentation part 41.6692391 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.80445329 -Hartree energ DENC = -78100.10201118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87919927 PAW double counting = 82493.94833571 -82097.36613130 entropy T*S EENTRO = 0.14731867 eigenvalues EBANDS = -5193.50150185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47316640 eV energy without entropy = -846.62048507 energy(sigma->0) = -846.52227263 -------------------------------------------------------------------------------------------------------- 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 -90.1049 2 -90.1178 3 -90.1233 4 -89.9172 5 -89.9677 6 -90.1070 7 -90.2590 8 -90.0451 9 -90.0689 10 -89.6219 11 -89.9167 12 -90.2385 13 -90.1048 14 -90.0451 15 -90.2330 16 -90.0765 17 -90.9794 18 -89.9208 19 -90.1973 20 -90.0731 21 -90.2611 22 -90.0234 23 -89.9979 24 -90.5358 25 -89.9219 26 -90.3591 27 -90.0842 28 -91.1030 29 -90.6047 30 -90.4583 31 -90.1696 32 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-802.72144 -794.72173 -778.10554 -8.98339 -0.89169 -3.26164 augment 337.13731 331.01604 328.66726 -0.40367 0.36507 2.94384 Kinetic 10562.09608 10463.90802 10425.09573 -8.11609 4.30115 44.58638 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3259160 -25.2395246 -41.4668722 7.7698092 0.2398091 2.1839625 in kB -11.0383628 -18.1785565 -29.8661679 5.5961401 0.1727205 1.5729807 external PRESSURE = -19.6943624 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-.630E+01 -.537E+01 -.818E+00 -.231E-02 -.192E-02 -.121E-02 -.894E+01 -.941E+01 -.196E+03 0.114E+02 0.892E+01 0.204E+03 -.246E+01 0.450E+00 -.779E+01 0.381E-03 -.616E-03 -.262E-02 0.437E+02 -.704E+02 -.203E+03 -.459E+02 0.744E+02 0.210E+03 0.237E+01 -.418E+01 -.659E+01 0.764E-03 -.125E-02 -.105E-02 ----------------------------------------------------------------------------------------------- -.928E+02 -.812E+02 0.509E+02 -.270E-12 0.284E-13 0.369E-11 0.929E+02 0.812E+02 -.512E+02 0.269E-02 -.335E-02 0.394E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.037124 0.045085 0.015733 3.58959 1.21708 7.20073 -0.065566 -0.050120 0.023004 2.95992 0.87418 14.27828 -0.046942 0.065756 0.059296 0.92656 3.88259 3.51145 -0.027463 -0.001613 0.083785 0.85831 3.73111 10.84176 -0.155009 0.313068 -0.604487 3.37277 3.62283 5.36114 0.017751 0.009448 0.069822 3.33046 3.41980 12.58725 -0.007933 -0.050824 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14.92594 -0.020143 -0.013123 -0.023483 0.08341 1.43866 7.87971 -0.020956 0.024298 -0.034348 8.73138 2.25798 15.42002 0.018430 -0.017287 0.010552 0.44175 5.09899 2.57529 0.005611 -0.002591 -0.018721 0.63773 5.16482 10.10864 -0.231529 0.110147 -0.329399 2.95125 7.26048 6.28911 -0.023125 0.083528 -0.068306 3.64674 6.71526 13.14392 -0.087928 -0.018226 -0.105797 1.56248 7.45987 2.50371 0.002225 -0.013174 -0.034478 1.35048 7.61258 9.66019 -0.035731 0.091316 0.050541 4.05657 9.69745 6.29069 0.017531 -0.061812 -0.041963 3.63616 9.20812 13.85940 0.022314 -0.071938 -0.047503 4.59099 7.91576 4.35308 0.061086 0.008011 -0.043350 4.23281 8.50859 11.33557 0.412799 0.249704 -0.517273 2.22236 9.13945 4.50719 -0.068127 0.020445 -0.055792 1.76643 8.44540 12.17899 0.026951 0.049694 0.013454 2.64685 5.65476 8.40204 0.024909 0.021479 -0.054329 0.22681 6.28753 7.66557 0.005320 0.043555 -0.052077 9.01649 5.27265 15.89338 0.023278 0.119955 -0.024155 5.38392 9.65427 2.45359 0.028966 -0.019253 -0.028047 5.55520 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0.212385 0.95210 1.12076 2.52247 -0.001332 -0.004464 0.004855 1.89314 2.93082 1.70904 0.006334 -0.012259 0.018573 0.88183 5.99330 2.57623 -0.001259 -0.008856 0.010292 1.99364 7.70856 1.66965 0.000728 -0.009807 0.033897 5.71907 0.84666 2.54068 0.000546 -0.014469 -0.012986 6.66177 2.60193 1.68657 0.001095 -0.006447 0.023439 5.72170 5.71592 2.54705 0.004900 -0.007801 0.007502 6.71525 7.45201 1.67072 0.007186 -0.012733 0.030274 5.97244 2.24569 13.17987 -0.033297 0.035172 0.032768 0.79320 0.16322 14.49300 -0.008493 0.004332 0.007915 7.50015 8.37815 16.29674 0.046601 0.019580 0.056837 1.43048 2.62508 15.77713 0.004898 0.027003 0.000730 1.06215 6.01475 15.39116 -0.018852 0.001863 -0.009114 7.88867 5.05150 17.98119 0.103811 -0.033396 -0.002670 5.22689 5.58059 18.83504 -0.001360 -0.040870 -0.151371 3.60321 6.50910 16.54141 0.146146 -0.267495 -0.397688 ----------------------------------------------------------------------------------- total drift: 0.053720 -0.010958 0.094355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4731664016 eV energy without entropy= -846.6204850741 energy(sigma->0) = -846.52227263 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.987 0.504 2.122 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.148 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 0.997 0.511 2.141 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.974 0.508 2.102 14 0.628 1.000 0.529 2.157 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.473 2.042 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.931 0.456 2.004 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.519 2.116 28 0.598 0.884 0.425 1.907 29 0.623 0.956 0.474 2.053 30 0.623 0.964 0.486 2.073 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 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.000 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.002 0.006 4.246 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.237 2.963 0.006 4.205 48 1.239 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 2.992 0.006 4.237 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.952 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.238 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 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.951 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 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.960 0.004 4.192 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.238 2.955 0.006 4.199 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.973 0.006 4.219 93 1.230 3.008 0.005 4.243 94 1.241 2.981 0.010 4.232 95 1.228 3.000 0.004 4.232 96 1.247 2.976 0.011 4.233 97 1.244 2.952 0.011 4.207 98 1.246 2.956 0.011 4.213 99 1.243 2.963 0.010 4.217 100 1.245 2.954 0.011 4.209 101 1.249 2.941 0.011 4.201 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.160 116 0.154 0.006 0.000 0.160 117 0.148 0.006 0.000 0.154 -------------------------------------------------- tot 108.13 239.30 16.11 363.54 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1079.120 User time (sec): 873.913 System time (sec): 205.207 Elapsed time (sec): 1079.463 Maximum memory used (kb): 947892. Average memory used (kb): N/A Minor page faults: 335517 Major page faults: 0 Voluntary context switches: 24414