iterations/neb0_image07_iter66_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 20:37:00 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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.348 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 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.595 0.614- 39 1.61 51 1.63 99 1.63 94 1.64 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.813 0.660 0.654- 92 1.63 97 1.65 82 1.67 62 1.68 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.539 0.226 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.595 0.505 0.719- 95 1.64 92 1.66 100 1.68 101 1.68 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.303 0.187 0.552- 3 1.64 7 1.65 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.352 0.440 0.595- 10 1.61 7 1.63 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.67 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.406 0.514- 5 1.59 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.150 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.232 0.658- 17 1.65 29 1.67 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.372 0.688 0.561- 14 1.61 10 1.63 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.945 0.592- 3 1.62 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.182 0.868 0.520- 12 1.63 14 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.924 0.542 0.679- 29 1.67 24 1.68 63 0.553 0.990 0.105- 106 1.00 25 1.61 64 0.571 0.083 0.442- 26 1.62 15 1.63 65 0.813 0.197 0.257- 16 1.62 20 1.62 66 0.781 0.202 0.557- 21 1.64 17 1.64 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.918 0.430 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.58 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.438 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.664 0.109 0.653- 17 1.65 30 1.68 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.391 0.152 0.663- 30 1.63 3 1.64 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.825 0.719 0.588- 28 1.66 24 1.67 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.879 0.979 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.70 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.664 0.588 0.664- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.406 0.607 0.673- 117 0.98 10 1.64 95 0.551 0.350 0.698- 30 1.61 31 1.64 96 0.540 0.277 0.585- 110 0.98 30 1.65 97 0.837 0.786 0.700- 112 0.97 24 1.65 98 0.120 0.369 0.673- 113 0.98 29 1.63 99 0.161 0.650 0.625- 114 0.98 10 1.63 100 0.721 0.466 0.765- 115 0.97 31 1.68 101 0.490 0.583 0.765- 116 0.97 31 1.68 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.611 0.230 0.563- 96 0.98 111 0.080 0.016 0.619- 45 0.98 112 0.771 0.861 0.697- 97 0.97 113 0.147 0.272 0.674- 98 0.98 114 0.112 0.615 0.658- 99 0.98 115 0.799 0.528 0.766- 100 0.97 116 0.528 0.583 0.804- 101 0.97 117 0.372 0.654 0.707- 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) 0.123625020 0.130482210 0.386154560 0.369294170 0.124380760 0.307290300 0.302447850 0.089404890 0.609140510 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341372260 0.347732040 0.536642540 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.316563060 0.595042490 0.613549120 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340668710 0.842000530 0.538770150 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.809377340 0.124618950 0.617885700 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833695260 0.353656040 0.536157730 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.812696260 0.659720260 0.654152840 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835361980 0.855790390 0.545663220 0.962889010 0.388958530 0.651015340 0.538807540 0.226318860 0.652733910 0.594553430 0.504668360 0.718727200 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.302934210 0.186856160 0.552202960 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.352271580 0.440165960 0.594549620 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193584470 0.406111630 0.513930780 0.262802610 0.072679470 0.356440280 0.150162860 0.072977040 0.637236900 0.009476160 0.147120430 0.336272340 0.897306770 0.231633530 0.658368240 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.372298050 0.688216360 0.560540810 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.374005270 0.945121070 0.591556140 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.181639030 0.867673940 0.519830050 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.923608780 0.541666430 0.678819070 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.780900230 0.201552190 0.556538510 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918039180 0.429747800 0.586118420 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701984040 0.437572210 0.514521440 0.754273190 0.099930330 0.359976310 0.664394160 0.108689510 0.653481580 0.503729170 0.188385610 0.338070050 0.391240810 0.152024140 0.662758610 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825096160 0.719291880 0.587606280 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.878962030 0.979065680 0.595077420 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688603310 0.907674380 0.519443130 0.771688900 0.624455430 0.359925960 0.664023170 0.587845270 0.664270570 0.515654500 0.683876040 0.334365410 0.405501820 0.606985830 0.672958360 0.550817670 0.350007400 0.697883010 0.540472170 0.277306310 0.585368030 0.836838210 0.785807830 0.699822530 0.120092980 0.369105460 0.672722530 0.160527130 0.649928830 0.624880150 0.720940340 0.465891380 0.764528670 0.489799120 0.582507470 0.765499420 0.098625120 0.114495670 0.107600670 0.195198160 0.300251150 0.072880080 0.091413320 0.614534830 0.109895630 0.205512110 0.790561300 0.071198730 0.587829850 0.086366450 0.108377980 0.684573310 0.266499460 0.071920950 0.588100160 0.586068750 0.108649990 0.690062020 0.764233520 0.071244260 0.611161210 0.230302530 0.562568370 0.080485300 0.015818000 0.618935790 0.771499280 0.861016740 0.696854130 0.147355980 0.272354110 0.673948250 0.112232690 0.615461050 0.658427880 0.799064550 0.527619180 0.765934060 0.528330840 0.583144050 0.803819270 0.371696590 0.654472420 0.706892690 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) 0.12362502 0.13048221 0.38615456 0.36929417 0.12438076 0.30729030 0.30244785 0.08940489 0.60914051 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34137226 0.34773204 0.53664254 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31656306 0.59504249 0.61354912 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34066871 0.84200053 0.53877015 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80937734 0.12461895 0.61788570 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83369526 0.35365604 0.53615773 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81269626 0.65972026 0.65415284 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83536198 0.85579039 0.54566322 0.96288901 0.38895853 0.65101534 0.53880754 0.22631886 0.65273391 0.59455343 0.50466836 0.71872720 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30293421 0.18685616 0.55220296 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35227158 0.44016596 0.59454962 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19358447 0.40611163 0.51393078 0.26280261 0.07267947 0.35644028 0.15016286 0.07297704 0.63723690 0.00947616 0.14712043 0.33627234 0.89730677 0.23163353 0.65836824 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37229805 0.68821636 0.56054081 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37400527 0.94512107 0.59155614 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18163903 0.86767394 0.51983005 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92360878 0.54166643 0.67881907 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78090023 0.20155219 0.55653851 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91803918 0.42974780 0.58611842 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70198404 0.43757221 0.51452144 0.75427319 0.09993033 0.35997631 0.66439416 0.10868951 0.65348158 0.50372917 0.18838561 0.33807005 0.39124081 0.15202414 0.66275861 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82509616 0.71929188 0.58760628 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87896203 0.97906568 0.59507742 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68860331 0.90767438 0.51944313 0.77168890 0.62445543 0.35992596 0.66402317 0.58784527 0.66427057 0.51565450 0.68387604 0.33436541 0.40550182 0.60698583 0.67295836 0.55081767 0.35000740 0.69788301 0.54047217 0.27730631 0.58536803 0.83683821 0.78580783 0.69982253 0.12009298 0.36910546 0.67272253 0.16052713 0.64992883 0.62488015 0.72094034 0.46589138 0.76452867 0.48979912 0.58250747 0.76549942 0.09862512 0.11449567 0.10760067 0.19519816 0.30025115 0.07288008 0.09141332 0.61453483 0.10989563 0.20551211 0.79056130 0.07119873 0.58782985 0.08636645 0.10837798 0.68457331 0.26649946 0.07192095 0.58810016 0.58606875 0.10864999 0.69006202 0.76423352 0.07124426 0.61116121 0.23030253 0.56256837 0.08048530 0.01581800 0.61893579 0.77149928 0.86101674 0.69685413 0.14735598 0.27235411 0.67394825 0.11223269 0.61546105 0.65842788 0.79906455 0.52761918 0.76593406 0.52833084 0.58314405 0.80381927 0.37169659 0.65447242 0.70689269 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94714863 0.87118986 14.27074894 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.32644054 3.38841227 12.57228970 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.08469176 5.79828444 14.37403245 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.31958492 8.20472260 12.62213467 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88683180 1.21432693 14.47562846 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12379340 3.44613762 12.56093173 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.91917242 6.42852532 15.32528341 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14003445 8.33909541 12.78362331 9.38269864 3.79013638 15.25177906 5.25031309 2.20532339 15.29204117 5.79351888 4.91764999 16.83811085 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95188788 1.82078622 12.93683424 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.43264700 4.28911797 13.92891824 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88634902 3.95728168 12.04020586 2.56083273 0.70821201 8.35056882 1.46323496 0.71111163 14.92898218 0.09233874 1.43358855 7.87808077 8.74364431 2.25711124 15.42404045 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.62779133 6.70620044 13.13217072 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64442703 9.20956214 13.85878795 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.76994883 8.45489253 12.17841207 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.99993951 5.27817103 15.90315595 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.60934173 1.96398904 13.03840612 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94566754 4.18760008 13.73139479 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84035712 4.26384364 12.05404365 7.34987933 0.97375311 8.43340980 6.47406930 1.05910537 15.30955734 4.90849823 1.83568967 7.92019695 3.81237565 1.48137187 15.52689663 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.04000101 7.00901025 13.76625189 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.56488729 9.54032929 13.94128337 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.70997101 8.84466961 12.16934743 7.51958358 6.08489354 8.43223021 6.47045426 5.72815242 15.56231835 5.02470246 6.66390697 7.83340583 3.95133949 5.91466416 15.76585311 5.36734364 3.41058411 16.34977984 5.26653378 2.70216142 13.71381489 8.15441931 7.65716295 16.39521829 1.17022443 3.59668172 15.76032816 1.56422772 6.33311450 14.63949219 7.02507337 4.53979469 17.91113303 4.77275936 5.67613919 17.93387545 0.96103473 1.11568245 2.52083406 1.90207333 2.92574329 1.70741119 0.89076064 5.98822403 2.57459965 2.00257576 7.70348229 1.66802106 5.72800216 0.84158233 2.53904463 6.67070140 2.59685602 1.68494100 5.73063615 5.71084144 2.54541720 6.72418514 7.44693597 1.66908773 5.95535040 2.24414155 13.17967175 0.78427452 0.15413565 14.50022963 7.51773586 8.39002264 16.32567556 1.43588382 2.65390560 15.78904394 1.09363125 5.99724942 15.42543768 7.78634068 5.14129013 17.94405806 5.14822477 5.68234223 18.83162064 3.62193052 6.37738869 16.56085574 -------------------------------------------------------------------------------------------------------- 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 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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 1345 Maximum index for augmentation-charges 1357 (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) : 0.4238021E+04 (-0.2386343E+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 = 46043.92112634 -Hartree energ DENC = -76150.05023675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08247136 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01866777 eigenvalues EBANDS = -1928.97369235 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.02091724 eV energy without entropy = 4238.03958501 energy(sigma->0) = 4238.02713983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4666908E+04 (-0.4568873E+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 = 46043.92112634 -Hartree energ DENC = -76150.05023675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08247136 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01464384 eigenvalues EBANDS = -6595.91518894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.88726774 eV energy without entropy = -428.90191158 energy(sigma->0) = -428.89214902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139191E+03 (-0.5116953E+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 = 46043.92112634 -Hartree energ DENC = -76150.05023675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08247136 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06108580 eigenvalues EBANDS = -7109.88075763 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.80639447 eV energy without entropy = -942.86748027 energy(sigma->0) = -942.82675640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1224180E+02 (-0.1219623E+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 = 46043.92112634 -Hartree energ DENC = -76150.05023675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08247136 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06778061 eigenvalues EBANDS = -7122.12924846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.04819049 eV energy without entropy = -955.11597110 energy(sigma->0) = -955.07078403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4008321E+00 (-0.4002868E+00) number of electron 560.0000229 magnetization augmentation part 51.8942315 magnetization Broyden mixing: rms(total) = 0.81215E+01 rms(broyden)= 0.81159E+01 rms(prec ) = 0.84335E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -76150.05023675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08247136 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06582123 eigenvalues EBANDS = -7122.52812120 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.44902261 eV energy without entropy = -955.51484384 energy(sigma->0) = -955.47096302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081014E+03 (-0.4705811E+02) number of electron 560.0000200 magnetization augmentation part 42.2572978 magnetization Broyden mixing: rms(total) = 0.37599E+01 rms(broyden)= 0.37576E+01 rms(prec ) = 0.37934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -77470.78558436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.91780950 PAW double counting = 45882.46837858 -45485.83748488 entropy T*S EENTRO = 0.12222468 eigenvalues EBANDS = -5753.87126206 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.34762121 eV energy without entropy = -847.46984588 energy(sigma->0) = -847.38836277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.4756077E+00 (-0.1488762E+01) number of electron 560.0000198 magnetization augmentation part 41.5720993 magnetization Broyden mixing: rms(total) = 0.14657E+01 rms(broyden)= 0.14655E+01 rms(prec ) = 0.14941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 1.2807 1.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -77691.51098862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.06034803 PAW double counting = 65487.13858835 -65090.20063242 entropy T*S EENTRO = 0.01284593 eigenvalues EBANDS = -5544.01047212 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87201351 eV energy without entropy = -846.88485945 energy(sigma->0) = -846.87629549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3524853E+00 (-0.1049845E+00) number of electron 560.0000200 magnetization augmentation part 41.7733802 magnetization Broyden mixing: rms(total) = 0.59234E+00 rms(broyden)= 0.59232E+00 rms(prec ) = 0.61036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 1.0908 1.0908 2.4894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -77795.69851583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.10744861 PAW double counting = 75661.30975588 -75264.40393941 entropy T*S EENTRO = 0.01186020 eigenvalues EBANDS = -5443.48443502 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51952823 eV energy without entropy = -846.53138843 energy(sigma->0) = -846.52348163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.7135443E-01 (-0.4700086E-01) number of electron 560.0000199 magnetization augmentation part 41.7116615 magnetization Broyden mixing: rms(total) = 0.91770E-01 rms(broyden)= 0.91716E-01 rms(prec ) = 0.10430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.5138 1.2528 0.9757 1.0656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -77926.40432313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.87496877 PAW double counting = 83346.19828728 -82949.83633508 entropy T*S EENTRO = 0.01360447 eigenvalues EBANDS = -5317.93267345 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44817380 eV energy without entropy = -846.46177827 energy(sigma->0) = -846.45270863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.5317702E-02 (-0.5414576E-02) number of electron 560.0000199 magnetization augmentation part 41.6754086 magnetization Broyden mixing: rms(total) = 0.63221E-01 rms(broyden)= 0.63203E-01 rms(prec ) = 0.74161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.5589 1.5120 0.9536 0.9536 0.9848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -77950.69813779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41044505 PAW double counting = 82984.57024179 -82588.19491892 entropy T*S EENTRO = 0.01312763 eigenvalues EBANDS = -5294.18191119 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44285610 eV energy without entropy = -846.45598373 energy(sigma->0) = -846.44723198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.7216486E-02 (-0.1293176E-02) number of electron 560.0000199 magnetization augmentation part 41.6818165 magnetization Broyden mixing: rms(total) = 0.32208E-01 rms(broyden)= 0.32200E-01 rms(prec ) = 0.44152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 2.5232 2.1411 1.0163 1.0163 1.0067 1.0067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -77969.14911864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62349105 PAW double counting = 82727.60654102 -82331.14068517 entropy T*S EENTRO = 0.01321071 eigenvalues EBANDS = -5276.02737592 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43563961 eV energy without entropy = -846.44885033 energy(sigma->0) = -846.44004318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.5374917E-02 (-0.4080973E-03) number of electron 560.0000199 magnetization augmentation part 41.6792845 magnetization Broyden mixing: rms(total) = 0.12969E-01 rms(broyden)= 0.12962E-01 rms(prec ) = 0.25780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 2.9232 2.4974 1.1587 1.1587 0.9234 0.9893 0.9893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -77988.45035380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77476639 PAW double counting = 82407.59443893 -82011.07005928 entropy T*S EENTRO = 0.01414709 eigenvalues EBANDS = -5256.93150137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43026470 eV energy without entropy = -846.44441179 energy(sigma->0) = -846.43498040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1341294E-02 (-0.5205070E-03) number of electron 560.0000199 magnetization augmentation part 41.6831828 magnetization Broyden mixing: rms(total) = 0.13675E-01 rms(broyden)= 0.13657E-01 rms(prec ) = 0.20121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 2.8875 2.5265 1.0373 1.0373 1.1789 1.1789 0.8502 0.8502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78009.11839540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88817379 PAW double counting = 82283.47377334 -81886.89650161 entropy T*S EENTRO = 0.01693320 eigenvalues EBANDS = -5236.43120405 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42892340 eV energy without entropy = -846.44585660 energy(sigma->0) = -846.43456780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1571606E-02 (-0.4724549E-03) number of electron 560.0000200 magnetization augmentation part 41.6821735 magnetization Broyden mixing: rms(total) = 0.22609E-01 rms(broyden)= 0.22494E-01 rms(prec ) = 0.28542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 2.9098 2.5595 1.5484 1.0800 1.0800 0.9131 1.0412 1.0412 0.5352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78020.69440331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91091885 PAW double counting = 82346.94896902 -81950.38256567 entropy T*S EENTRO = 0.02631004 eigenvalues EBANDS = -5224.87802129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43049501 eV energy without entropy = -846.45680505 energy(sigma->0) = -846.43926502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.1482196E-02 (-0.1868211E-03) number of electron 560.0000200 magnetization augmentation part 41.6825771 magnetization Broyden mixing: rms(total) = 0.14478E-01 rms(broyden)= 0.14444E-01 rms(prec ) = 0.18619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 2.9735 2.5551 1.5790 1.0767 1.0767 1.0105 0.9627 0.9627 0.6228 0.5200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78021.78413566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91219976 PAW double counting = 82355.19098237 -81958.62457230 entropy T*S EENTRO = 0.01998222 eigenvalues EBANDS = -5223.78473093 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43197720 eV energy without entropy = -846.45195942 energy(sigma->0) = -846.43863794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1138123E-02 (-0.6400414E-04) number of electron 560.0000200 magnetization augmentation part 41.6817102 magnetization Broyden mixing: rms(total) = 0.12362E-01 rms(broyden)= 0.12354E-01 rms(prec ) = 0.16088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 3.2789 2.6316 2.0337 1.0004 1.0004 1.1115 1.1115 1.0473 0.8658 0.8658 0.7361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78024.53116757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92885623 PAW double counting = 82367.92971001 -81971.36394015 entropy T*S EENTRO = 0.01902143 eigenvalues EBANDS = -5221.05389263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43311533 eV energy without entropy = -846.45213676 energy(sigma->0) = -846.43945581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4493226E-02 (-0.1743676E-03) number of electron 560.0000199 magnetization augmentation part 41.6796854 magnetization Broyden mixing: rms(total) = 0.87286E-02 rms(broyden)= 0.86997E-02 rms(prec ) = 0.10569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5716 4.9029 2.7015 2.4892 0.7670 1.0024 1.0024 1.1461 1.1461 0.9957 0.9957 0.9269 0.7834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78033.12067825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96285545 PAW double counting = 82416.23134973 -82019.66819902 entropy T*S EENTRO = 0.01607558 eigenvalues EBANDS = -5212.49730939 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43760855 eV energy without entropy = -846.45368414 energy(sigma->0) = -846.44296708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) :-0.2659158E-02 (-0.1140016E-03) number of electron 560.0000199 magnetization augmentation part 41.6793746 magnetization Broyden mixing: rms(total) = 0.10379E-01 rms(broyden)= 0.10368E-01 rms(prec ) = 0.11459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 5.3162 2.7355 2.5004 0.7774 1.1240 1.1240 1.0028 1.0028 1.1854 1.1854 0.9592 0.7748 0.5788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78037.08870946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97262588 PAW double counting = 82438.11009770 -82041.54718245 entropy T*S EENTRO = 0.01439146 eigenvalues EBANDS = -5208.53978818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44026771 eV energy without entropy = -846.45465917 energy(sigma->0) = -846.44506487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.1079849E-02 (-0.2978280E-04) number of electron 560.0000199 magnetization augmentation part 41.6795350 magnetization Broyden mixing: rms(total) = 0.10023E-01 rms(broyden)= 0.10020E-01 rms(prec ) = 0.11040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5755 5.3586 2.8029 2.5589 0.7839 1.6053 1.2119 1.2119 0.9184 0.9184 0.9298 0.9298 0.9965 0.9965 0.8347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78036.95406022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96848118 PAW double counting = 82432.02954612 -82035.46617573 entropy T*S EENTRO = 0.01339942 eigenvalues EBANDS = -5208.67083567 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44134756 eV energy without entropy = -846.45474698 energy(sigma->0) = -846.44581404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4488 total energy-change (2. order) :-0.1519118E-02 (-0.5875141E-04) number of electron 560.0000199 magnetization augmentation part 41.6793403 magnetization Broyden mixing: rms(total) = 0.12270E-01 rms(broyden)= 0.12268E-01 rms(prec ) = 0.13449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 5.3583 2.8000 2.5598 0.7838 1.6067 1.2095 1.2095 0.9194 0.9194 0.9303 0.9303 0.9949 0.9949 0.8349 0.0224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78036.03337386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96414214 PAW double counting = 82425.91225346 -82029.34793796 entropy T*S EENTRO = 0.01229364 eigenvalues EBANDS = -5209.58854144 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44286668 eV energy without entropy = -846.45516032 energy(sigma->0) = -846.44696456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.3353626E-03 (-0.5595694E-04) number of electron 560.0000199 magnetization augmentation part 41.6796023 magnetization Broyden mixing: rms(total) = 0.14742E-01 rms(broyden)= 0.14741E-01 rms(prec ) = 0.16063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 5.3811 2.7970 2.5551 0.7826 1.6073 1.2053 1.2053 0.9225 0.9225 0.9389 0.9389 0.9898 0.9898 0.8178 0.2968 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78035.70643336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96327922 PAW double counting = 82425.56299108 -82028.99858251 entropy T*S EENTRO = 0.01213466 eigenvalues EBANDS = -5209.91488847 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44320204 eV energy without entropy = -846.45533670 energy(sigma->0) = -846.44724693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2949 total energy-change (2. order) : 0.1211238E-03 (-0.5068849E-05) number of electron 560.0000199 magnetization augmentation part 41.6796727 magnetization Broyden mixing: rms(total) = 0.14935E-01 rms(broyden)= 0.14935E-01 rms(prec ) = 0.16193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 5.3784 2.7903 2.5542 0.7820 1.6017 1.2010 1.2010 0.9246 0.9246 0.9333 0.9333 0.9912 0.9912 0.8271 0.3860 0.1523 0.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78035.91393760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96280109 PAW double counting = 82425.38410360 -82028.81953985 entropy T*S EENTRO = 0.01222293 eigenvalues EBANDS = -5209.70702842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44308092 eV energy without entropy = -846.45530385 energy(sigma->0) = -846.44715523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.5737683E-04 (-0.3485270E-06) number of electron 560.0000199 magnetization augmentation part 41.6796743 magnetization Broyden mixing: rms(total) = 0.14890E-01 rms(broyden)= 0.14890E-01 rms(prec ) = 0.16154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 5.3881 2.7903 2.5671 0.7856 1.6240 1.2060 1.2060 0.9248 0.9248 0.9400 0.9400 0.9846 0.9846 0.8367 0.6352 0.6352 0.3516 0.3516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78035.85951845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96246954 PAW double counting = 82425.54137873 -82028.97683155 entropy T*S EENTRO = 0.01219596 eigenvalues EBANDS = -5209.76112986 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44313829 eV energy without entropy = -846.45533426 energy(sigma->0) = -846.44720362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.5402831E-04 (-0.1143007E-06) number of electron 560.0000199 magnetization augmentation part 41.6796823 magnetization Broyden mixing: rms(total) = 0.15092E-01 rms(broyden)= 0.15092E-01 rms(prec ) = 0.16369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 5.8693 3.0883 2.9324 2.6253 2.1768 0.7889 1.0326 1.0326 1.1791 1.1791 1.0481 1.0481 1.0178 0.9099 0.9099 0.8423 0.8423 0.5305 0.5305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78035.79100004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96233575 PAW double counting = 82425.79955905 -82029.23495673 entropy T*S EENTRO = 0.01216417 eigenvalues EBANDS = -5209.82959185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44319232 eV energy without entropy = -846.45535649 energy(sigma->0) = -846.44724705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 4632 total energy-change (2. order) : 0.8011517E-03 (-0.3715491E-03) number of electron 560.0000199 magnetization augmentation part 41.6807177 magnetization Broyden mixing: rms(total) = 0.12076E-01 rms(broyden)= 0.12054E-01 rms(prec ) = 0.13237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5828 6.6927 3.7087 3.0204 2.4612 2.4612 0.7889 0.9248 0.9248 0.9449 0.9449 1.0068 1.0068 1.1111 1.1111 1.0510 0.9280 0.7975 0.7975 0.4864 0.4864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78039.49130934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95716699 PAW double counting = 82396.04076063 -81999.47489111 entropy T*S EENTRO = 0.01646312 eigenvalues EBANDS = -5206.12887879 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44239117 eV energy without entropy = -846.45885429 energy(sigma->0) = -846.44787888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.5594578E-03 (-0.2282172E-03) number of electron 560.0000200 magnetization augmentation part 41.6809164 magnetization Broyden mixing: rms(total) = 0.16553E-01 rms(broyden)= 0.16517E-01 rms(prec ) = 0.18677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 6.6725 3.7974 3.0228 2.4564 2.4564 0.7889 0.9251 0.9251 0.9344 0.9344 1.0080 1.0080 1.1090 1.1090 1.0680 0.9240 0.7915 0.7915 0.4845 0.4845 0.0715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78040.97961744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95484249 PAW double counting = 82390.70639641 -81994.13953569 entropy T*S EENTRO = 0.02077319 eigenvalues EBANDS = -5204.64298801 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44183171 eV energy without entropy = -846.46260491 energy(sigma->0) = -846.44875611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6173109E-04 (-0.4521946E-04) number of electron 560.0000200 magnetization augmentation part 41.6808247 magnetization Broyden mixing: rms(total) = 0.16585E-01 rms(broyden)= 0.16584E-01 rms(prec ) = 0.18689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 6.7496 3.7272 3.0576 2.4534 2.4534 0.7889 0.9229 0.9229 0.9575 0.9575 1.1129 1.1129 0.9900 0.9900 1.0040 1.0040 0.8053 0.8053 0.4835 0.4835 0.0272 0.0272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78040.97643965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95488616 PAW double counting = 82390.70787790 -81994.14101620 entropy T*S EENTRO = 0.02076534 eigenvalues EBANDS = -5204.64614086 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44176998 eV energy without entropy = -846.46253532 energy(sigma->0) = -846.44869176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.4540689E-04 (-0.8588144E-06) number of electron 560.0000200 magnetization augmentation part 41.6808063 magnetization Broyden mixing: rms(total) = 0.16348E-01 rms(broyden)= 0.16348E-01 rms(prec ) = 0.18350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 6.7555 3.6795 3.0542 2.4547 2.4547 0.7889 0.9295 0.9295 0.9551 0.9551 0.9908 0.9908 1.1122 1.1122 1.0054 1.0054 0.8050 0.8050 0.4823 0.4823 0.1083 0.0157 0.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78040.89679087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95463350 PAW double counting = 82389.38771020 -81992.82093869 entropy T*S EENTRO = 0.02051455 eigenvalues EBANDS = -5204.72524142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44181539 eV energy without entropy = -846.46232994 energy(sigma->0) = -846.44865357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2332536E-04 (-0.2224104E-06) number of electron 560.0000200 magnetization augmentation part 41.6807934 magnetization Broyden mixing: rms(total) = 0.16152E-01 rms(broyden)= 0.16152E-01 rms(prec ) = 0.18121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 6.7423 3.7257 3.0624 2.4658 2.4658 0.7889 0.9359 0.9359 0.9648 0.9648 1.1021 1.1021 0.9913 0.9913 1.0637 0.9621 0.8063 0.8063 0.4731 0.4731 0.3807 0.2466 0.2466 0.0145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78040.86574941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95463566 PAW double counting = 82389.33072124 -81992.76394985 entropy T*S EENTRO = 0.02040345 eigenvalues EBANDS = -5204.75619714 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44183871 eV energy without entropy = -846.46224217 energy(sigma->0) = -846.44863987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) : 0.4096946E-04 (-0.2212300E-05) number of electron 560.0000200 magnetization augmentation part 41.6807608 magnetization Broyden mixing: rms(total) = 0.17229E-01 rms(broyden)= 0.17229E-01 rms(prec ) = 0.19321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 6.8649 3.7021 3.0838 2.4542 2.4542 0.7889 1.0686 1.0686 0.8373 0.8373 1.1299 1.0933 1.0933 0.9508 0.9508 0.9172 0.8449 0.8449 0.6359 0.6359 0.6337 0.4693 0.4693 0.3663 0.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78040.92726765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95508436 PAW double counting = 82387.69796369 -81991.13130588 entropy T*S EENTRO = 0.02088668 eigenvalues EBANDS = -5204.69545627 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44179775 eV energy without entropy = -846.46268442 energy(sigma->0) = -846.44875997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) :-0.2424039E-03 (-0.2470619E-04) number of electron 560.0000200 magnetization augmentation part 41.6807090 magnetization Broyden mixing: rms(total) = 0.13837E-01 rms(broyden)= 0.13832E-01 rms(prec ) = 0.15530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 7.1738 3.3654 3.4161 2.5928 2.4924 0.7889 0.9976 0.9976 1.1492 1.1492 0.7911 0.7911 1.0264 1.0264 1.1574 1.0866 1.0866 0.8315 0.8315 0.9112 0.7296 0.7296 0.4731 0.4731 0.4336 0.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78040.77213872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95485852 PAW double counting = 82393.48109266 -81996.91422525 entropy T*S EENTRO = 0.01923408 eigenvalues EBANDS = -5204.84915877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44204015 eV energy without entropy = -846.46127423 energy(sigma->0) = -846.44845151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) :-0.1016195E-02 (-0.1593563E-03) number of electron 560.0000199 magnetization augmentation part 41.6806907 magnetization Broyden mixing: rms(total) = 0.12321E-01 rms(broyden)= 0.12292E-01 rms(prec ) = 0.13319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 7.2389 3.0141 3.6340 2.6741 2.4695 0.7890 1.0301 1.0301 1.2790 1.2790 1.3627 0.8019 0.8019 1.0508 1.0508 1.0469 1.0469 0.8863 0.8863 0.8623 0.7513 0.7513 0.6969 0.4731 0.4731 0.4473 0.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78039.95851899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95238919 PAW double counting = 82402.28119288 -82005.71326328 entropy T*S EENTRO = 0.01560250 eigenvalues EBANDS = -5205.65875598 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44305634 eV energy without entropy = -846.45865884 energy(sigma->0) = -846.44825718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) :-0.5672515E-03 (-0.6010512E-04) number of electron 560.0000199 magnetization augmentation part 41.6806874 magnetization Broyden mixing: rms(total) = 0.12889E-01 rms(broyden)= 0.12880E-01 rms(prec ) = 0.13815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 7.3601 2.9152 3.6266 2.6836 2.4588 0.7890 1.0211 1.0211 1.2451 1.2451 1.3649 1.0551 1.0551 1.0526 1.0526 0.8165 0.8165 0.8813 0.8813 0.8364 0.8364 0.4497 0.7167 0.5299 0.5299 0.4783 0.4783 0.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78039.00222547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95270402 PAW double counting = 82405.85057321 -82009.28251393 entropy T*S EENTRO = 0.01395935 eigenvalues EBANDS = -5206.61441811 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44362360 eV energy without entropy = -846.45758294 energy(sigma->0) = -846.44827671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1841094E-03 (-0.3168545E-04) number of electron 560.0000199 magnetization augmentation part 41.6807064 magnetization Broyden mixing: rms(total) = 0.14868E-01 rms(broyden)= 0.14868E-01 rms(prec ) = 0.15823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 7.4275 2.8063 3.6950 2.6673 2.4568 0.7890 1.0178 1.0178 1.5431 1.2870 1.2870 0.4515 1.0636 1.0636 1.0453 1.0453 0.8201 0.8201 0.8769 0.8769 0.8263 0.8263 0.6803 0.6803 0.4719 0.4719 0.5357 0.5357 0.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78038.74756792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95282621 PAW double counting = 82406.77781271 -82010.20967242 entropy T*S EENTRO = 0.01360098 eigenvalues EBANDS = -5206.86910459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44380771 eV energy without entropy = -846.45740868 energy(sigma->0) = -846.44834136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.3600752E-04 (-0.1824226E-05) number of electron 560.0000199 magnetization augmentation part 41.6806552 magnetization Broyden mixing: rms(total) = 0.13788E-01 rms(broyden)= 0.13787E-01 rms(prec ) = 0.14743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 7.7524 4.1408 2.6743 2.6982 2.5109 2.0347 0.7890 1.0424 1.0424 1.0796 1.0796 1.0670 1.0670 1.1204 1.1204 1.0577 0.9427 0.9427 0.9134 0.9134 0.9055 0.7516 0.7516 0.4525 0.7093 0.5956 0.5956 0.4742 0.4742 0.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78038.52739390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95356136 PAW double counting = 82406.06890470 -82009.50106652 entropy T*S EENTRO = 0.01341181 eigenvalues EBANDS = -5207.08955850 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44384371 eV energy without entropy = -846.45725552 energy(sigma->0) = -846.44831432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.7192180E-04 (-0.8629445E-05) number of electron 560.0000199 magnetization augmentation part 41.6803874 magnetization Broyden mixing: rms(total) = 0.11426E-01 rms(broyden)= 0.11425E-01 rms(prec ) = 0.12390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 7.7478 4.3081 2.6330 2.8537 2.5300 2.2852 0.7890 1.0518 1.0518 1.1837 1.1837 0.4526 0.7725 0.7725 1.0512 1.0512 1.0938 1.0938 1.0815 0.9538 0.9538 0.9059 0.8902 0.8902 0.7001 0.5833 0.5833 0.5972 0.4730 0.4730 0.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78037.95284364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95533246 PAW double counting = 82402.22831174 -82005.66135912 entropy T*S EENTRO = 0.01303639 eigenvalues EBANDS = -5207.66469080 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44391563 eV energy without entropy = -846.45695202 energy(sigma->0) = -846.44826110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) :-0.9188918E-04 (-0.4163179E-05) number of electron 560.0000199 magnetization augmentation part 41.6802978 magnetization Broyden mixing: rms(total) = 0.10887E-01 rms(broyden)= 0.10887E-01 rms(prec ) = 0.11893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 7.7196 4.2958 2.6189 2.8731 2.5654 2.2940 0.7890 1.0555 1.0555 1.2030 1.2030 0.4526 0.7809 0.7809 1.0743 1.0743 1.0782 1.0782 1.0493 0.9381 0.9381 0.9176 0.9176 0.8966 0.7089 0.5571 0.5571 0.4733 0.4733 0.5120 0.5120 0.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78037.53820237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95568307 PAW double counting = 82400.58866388 -82004.02194691 entropy T*S EENTRO = 0.01279665 eigenvalues EBANDS = -5208.07929917 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44400752 eV energy without entropy = -846.45680417 energy(sigma->0) = -846.44827307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.4450021E-04 (-0.2120246E-05) number of electron 560.0000199 magnetization augmentation part 41.6802593 magnetization Broyden mixing: rms(total) = 0.10897E-01 rms(broyden)= 0.10897E-01 rms(prec ) = 0.11945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 7.7195 4.3318 2.6182 2.8787 2.5416 2.3089 0.7890 1.0556 1.0556 1.2238 1.2238 1.0825 1.0825 1.0798 1.0798 1.0347 0.9296 0.9296 0.9176 0.9176 0.9085 0.7901 0.7901 0.4526 0.7068 0.6156 0.6156 0.5768 0.5768 0.4737 0.4737 0.1948 0.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78037.38484690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95558423 PAW double counting = 82400.09251163 -82003.52585966 entropy T*S EENTRO = 0.01271002 eigenvalues EBANDS = -5208.23244867 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44405202 eV energy without entropy = -846.45676204 energy(sigma->0) = -846.44828870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.8290386E-05 (-0.4190051E-06) number of electron 560.0000199 magnetization augmentation part 41.6802593 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.92112634 -Hartree energ DENC = -78037.35840347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95564444 PAW double counting = 82400.07925720 -82003.51261603 entropy T*S EENTRO = 0.01269643 eigenvalues EBANDS = -5208.25893621 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44406031 eV energy without entropy = -846.45675675 energy(sigma->0) = -846.44829246 -------------------------------------------------------------------------------------------------------- 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 -90.1808 2 -90.2356 3 -90.0347 4 -89.9994 5 -89.9112 6 -90.2139 7 -90.1990 8 -90.0944 9 -90.1855 10 -89.7546 11 -89.9783 12 -90.2493 13 -90.2036 14 -90.0742 15 -90.3282 16 -90.2134 17 -90.9104 18 -90.0137 19 -90.2183 20 -90.1834 21 -90.2285 22 -90.1216 23 -90.1166 24 -90.4162 25 -89.9976 26 -90.3968 27 -90.1814 28 -91.0851 29 -90.5432 30 -90.3473 31 -90.0980 32 -75.5172 33 -76.1450 34 -76.1155 35 -75.8830 36 -76.5307 37 -75.9806 38 -76.1113 39 -75.6354 40 -76.0826 41 -76.0939 42 -76.0886 43 -75.6102 44 -76.1021 45 -76.1282 46 -76.1054 47 -76.4431 48 -75.5439 49 -75.8863 50 -76.0720 51 -75.9260 52 -76.5103 53 -76.1065 54 -76.1248 55 -76.0699 56 -76.0741 57 -76.1368 58 -76.0727 59 -76.1986 60 -76.0432 61 -76.0082 62 -76.2603 63 -75.5471 64 -76.3489 65 -76.0993 66 -76.6766 67 -76.5759 68 -76.2819 69 -76.0790 70 -76.3174 71 -76.0923 72 -76.1653 73 -76.0750 74 -76.3227 75 -76.1715 76 -76.4286 77 -76.1995 78 -76.0739 79 -75.5715 80 -75.9560 81 -76.0630 82 -76.3184 83 -76.5731 84 -76.0961 85 -76.1200 86 -76.6394 87 -76.0747 88 -76.3360 89 -76.0620 90 -76.2646 91 -76.0880 92 -75.8622 93 -76.1053 94 -76.0764 95 -76.1074 96 -76.2064 97 -76.0355 98 -76.0993 99 -75.8105 100 -75.2123 101 -75.8062 102 -39.0024 103 -40.7519 104 -39.0415 105 -40.7266 106 -39.0144 107 -40.7889 108 -39.0476 109 -40.7891 110 -40.1749 111 -40.1337 112 -40.3223 113 -39.9777 114 -39.9123 115 -39.6408 116 -40.0074 117 -40.0166 E-fermi : -1.8731 XC(G=0): -6.1314 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1446 2.00000 2 -21.7645 2.00000 3 -21.6052 2.00000 4 -21.5507 2.00000 5 -21.4720 2.00000 6 -21.4247 2.00000 7 -21.4034 2.00000 8 -21.3830 2.00000 9 -21.3781 2.00000 10 -21.3743 2.00000 11 -21.3490 2.00000 12 -21.2879 2.00000 13 -21.1740 2.00000 14 -21.1479 2.00000 15 -21.0510 2.00000 16 -20.9564 2.00000 17 -20.9356 2.00000 18 -20.9021 2.00000 19 -20.8937 2.00000 20 -20.8699 2.00000 21 -20.8650 2.00000 22 -20.8284 2.00000 23 -20.7641 2.00000 24 -20.6832 2.00000 25 -20.5690 2.00000 26 -20.4574 2.00000 27 -20.4502 2.00000 28 -20.4337 2.00000 29 -20.3914 2.00000 30 -20.3847 2.00000 31 -20.3769 2.00000 32 -20.3240 2.00000 33 -20.2159 2.00000 34 -20.1890 2.00000 35 -20.1544 2.00000 36 -20.1436 2.00000 37 -20.1025 2.00000 38 -20.0590 2.00000 39 -20.0361 2.00000 40 -20.0117 2.00000 41 -19.9685 2.00000 42 -19.9504 2.00000 43 -19.9238 2.00000 44 -19.9081 2.00000 45 -19.8769 2.00000 46 -19.8535 2.00000 47 -19.8474 2.00000 48 -19.8259 2.00000 49 -19.8182 2.00000 50 -19.8056 2.00000 51 -19.7929 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1.06302 8.73520 3.43736 0.002134 -0.000618 0.060620 0.81718 8.54004 10.86348 0.149287 -0.057412 -0.045657 3.46113 8.49872 5.35635 -0.012453 -0.034319 0.010309 3.31958 8.20472 12.62213 -0.003058 -0.012440 -0.018699 6.04509 1.69179 9.06343 0.030052 -0.042349 -0.112684 8.42924 0.96791 7.22369 0.075441 -0.021110 -0.000599 7.88683 1.21433 14.47563 0.024085 -0.017158 0.021536 5.77098 3.59982 3.48316 0.047956 -0.012561 0.088411 5.80366 4.14238 10.80307 -0.233807 0.835264 -0.118693 8.20936 3.39079 5.37960 0.029597 0.032622 0.011583 8.12379 3.44614 12.56093 0.060599 0.078610 0.087548 6.11699 6.61877 9.02632 -0.067288 -0.063296 0.210167 8.49158 5.89577 7.15046 0.043639 0.032331 0.111653 7.91917 6.42853 15.32528 0.101176 0.119084 0.077110 5.84218 8.47711 3.46119 0.041356 0.002602 0.096611 5.70641 9.01642 10.85556 0.349519 -0.673433 0.657107 8.30775 8.28976 5.30811 -0.000186 0.011899 -0.006691 8.14003 8.33910 12.78362 0.060591 0.085868 0.065437 9.38270 3.79014 15.25178 0.053433 0.093012 0.021552 5.25031 2.20532 15.29204 -0.043626 -0.065071 -0.026097 5.79352 4.91765 16.83811 0.312875 -0.016083 0.553154 0.65333 0.17188 2.42458 -0.009956 -0.007495 -0.014578 0.74994 0.30361 10.27605 -0.119926 0.043286 -0.156279 2.89341 2.36961 6.29161 0.000506 0.032835 -0.011500 2.95189 1.82079 12.93683 0.041290 0.059871 -0.061545 1.46045 2.64167 2.52413 0.009600 0.030373 -0.025392 1.47769 2.71859 9.72552 -0.023786 -0.177573 -0.148554 4.03057 4.79419 6.27937 0.019365 -0.096791 -0.050854 3.43265 4.28912 13.92892 -0.025920 -0.078750 -0.002905 4.48867 3.03385 4.31613 0.044383 -0.019035 -0.036692 4.32554 3.67707 11.26406 -0.452367 -0.692212 1.213585 2.12600 4.26732 4.55778 -0.057708 0.022422 -0.027341 1.88635 3.95728 12.04021 0.016760 0.036467 -0.024642 2.56083 0.70821 8.35057 0.052642 -0.005279 -0.064504 1.46323 0.71111 14.92898 -0.030230 -0.041420 -0.044263 0.09234 1.43359 7.87808 -0.054335 0.021589 -0.081109 8.74364 2.25711 15.42404 -0.076071 -0.015181 0.017754 0.45069 5.09392 2.57366 -0.005843 0.002358 -0.007807 0.64666 5.15975 10.10701 -0.235370 0.169013 -0.448584 2.96019 7.25541 6.28748 -0.018151 0.071471 -0.054146 3.62779 6.70620 13.13217 -0.020144 0.043537 -0.031398 1.57142 7.45479 2.50207 0.005660 -0.015832 -0.020165 1.35941 7.60751 9.65855 -0.014902 0.101616 0.020983 4.06550 9.69238 6.28906 0.021771 -0.053616 -0.025777 3.64443 9.20956 13.85879 0.000653 -0.133022 0.018142 4.59993 7.91068 4.35144 0.036067 0.002938 -0.021576 4.24174 8.50351 11.33393 0.334588 0.208455 -0.425209 2.23129 9.13437 4.50555 -0.043246 0.022996 -0.021509 1.76995 8.45489 12.17841 0.106822 0.011523 0.061639 2.65578 5.64968 8.40041 0.067130 0.025408 -0.106231 0.23574 6.28246 7.66394 -0.026654 0.060574 -0.108408 8.99994 5.27817 15.90316 0.035333 -0.022403 -0.051561 5.39286 9.64919 2.45196 0.008575 -0.012375 -0.025040 5.56414 0.80571 10.34677 0.093612 -0.033948 0.195864 7.92117 1.92295 6.01240 -0.028901 0.046574 -0.006606 7.60934 1.96399 13.03841 -0.029848 0.020239 -0.003196 6.29447 2.33133 2.54012 -0.012566 0.011834 -0.021621 6.37552 3.18754 9.61375 0.076311 -0.084009 0.138212 8.52188 4.35878 6.64657 -0.007832 -0.110932 -0.081039 8.94567 4.18760 13.73139 -0.078381 -0.021100 -0.071136 9.45771 3.23266 4.35854 0.078096 -0.023814 -0.046399 9.17844 3.20512 11.41567 1.069139 -0.338188 -1.761380 6.93539 3.97313 4.56129 -0.069441 0.017090 -0.033309 6.84036 4.26384 12.05404 -0.021997 -0.005800 -0.052294 7.34988 0.97375 8.43341 -0.068226 0.020050 0.028821 6.47407 1.05911 15.30956 0.020519 -0.031446 -0.017155 4.90850 1.83569 7.92020 0.041606 0.007816 0.033423 3.81238 1.48137 15.52690 -0.045691 -0.019581 -0.042014 5.35614 4.78866 2.48025 -0.007543 0.012534 -0.047246 5.68422 5.66589 10.26642 -0.189894 0.081662 -0.389218 8.00619 6.80270 5.89388 -0.031121 0.058102 -0.043766 8.04000 7.00901 13.76625 0.035142 -0.013517 -0.113520 6.33458 7.19421 2.52223 0.007473 0.004462 -0.023680 6.27448 8.11851 9.63065 -0.006392 0.096544 -0.106938 8.62408 9.22829 6.60010 0.009550 -0.052649 -0.030395 8.56489 9.54033 13.94128 0.065931 -0.026366 -0.055937 9.55504 8.15649 4.28762 0.083187 -0.021436 -0.032589 9.08290 8.09782 11.38952 -1.031122 0.270527 2.108586 7.03777 8.88650 4.49301 -0.084550 0.045766 -0.052139 6.70997 8.84467 12.16935 -0.097621 0.007806 -0.124435 7.51958 6.08489 8.43223 0.001679 -0.014488 -0.058996 6.47045 5.72815 15.56232 -0.115141 0.079685 -0.113357 5.02470 6.66391 7.83341 -0.027668 0.017701 -0.098344 3.95134 5.91466 15.76585 -0.219677 0.134325 -0.047948 5.36734 3.41058 16.34978 -0.096627 -0.062123 -0.113111 5.26653 2.70216 13.71381 0.020919 0.020884 -0.030635 8.15442 7.65716 16.39522 -0.014184 -0.027894 -0.024088 1.17022 3.59668 15.76033 -0.032730 0.013528 -0.008671 1.56423 6.33311 14.63949 0.018589 0.000368 -0.024573 7.02507 4.53979 17.91113 0.158189 -0.035085 -0.033461 4.77276 5.67614 17.93388 -0.044550 0.022897 -0.030846 0.96103 1.11568 2.52083 0.001664 -0.017532 -0.005211 1.90207 2.92574 1.70741 0.005614 -0.016500 0.010703 0.89076 5.98822 2.57460 0.006690 0.001431 0.001041 2.00258 7.70348 1.66802 -0.001213 -0.010417 0.025846 5.72800 0.84158 2.53904 0.005060 -0.012405 -0.019952 6.67070 2.59686 1.68494 0.003807 -0.011156 0.011898 5.73064 5.71084 2.54542 0.014282 0.012946 0.000720 6.72419 7.44694 1.66909 0.009035 -0.016650 0.021313 5.95535 2.24414 13.17967 -0.026776 0.058621 0.025760 0.78427 0.15414 14.50023 -0.014554 0.018441 0.022517 7.51774 8.39002 16.32568 0.074240 0.015103 0.052260 1.43588 2.65391 15.78904 0.040670 0.011846 0.009703 1.09363 5.99725 15.42544 -0.064907 0.009773 0.000993 7.78634 5.14129 17.94406 0.056550 -0.029450 -0.040704 5.14822 5.68234 18.83162 0.107782 -0.127299 -0.121920 3.62193 6.37739 16.56086 0.021075 -0.071115 -0.161675 ----------------------------------------------------------------------------------- total drift: 0.000917 -0.018838 0.052306 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4440603141 eV energy without entropy= -846.4567567458 energy(sigma->0) = -846.44829246 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.986 0.503 2.120 4 0.627 0.982 0.503 2.113 5 0.624 0.999 0.532 2.156 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.476 2.014 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.991 0.505 2.126 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.125 13 0.619 0.974 0.508 2.102 14 0.627 0.997 0.525 2.149 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.556 2.223 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.937 0.462 2.018 25 0.629 0.982 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.980 0.518 2.116 28 0.597 0.882 0.424 1.903 29 0.623 0.955 0.474 2.051 30 0.623 0.969 0.491 2.083 31 0.609 0.919 0.452 1.979 32 1.239 2.973 0.009 4.221 33 1.232 2.999 0.005 4.237 34 1.235 2.987 0.006 4.227 35 1.236 2.981 0.006 4.223 36 1.238 2.973 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.233 2.996 0.005 4.233 39 1.238 3.004 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.011 0.006 4.255 44 1.235 2.991 0.006 4.232 45 1.240 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.962 0.006 4.204 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.238 2.992 0.006 4.237 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.952 0.006 4.198 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.240 2.953 0.006 4.199 77 1.231 3.005 0.005 4.241 78 1.242 2.972 0.007 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.964 0.004 4.197 83 1.238 2.972 0.010 4.220 84 1.234 2.999 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.233 2.947 0.005 4.184 87 1.229 3.009 0.004 4.242 88 1.238 2.951 0.005 4.195 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.215 91 1.231 3.008 0.005 4.244 92 1.238 2.977 0.006 4.221 93 1.231 3.007 0.005 4.242 94 1.240 2.980 0.009 4.229 95 1.227 3.000 0.004 4.232 96 1.246 2.979 0.010 4.235 97 1.245 2.950 0.011 4.206 98 1.246 2.956 0.011 4.213 99 1.244 2.961 0.011 4.215 100 1.243 2.946 0.010 4.200 101 1.246 2.944 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 0.154 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 108.12 239.29 16.09 363.50 total amount of memory used by VASP MPI-rank0 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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): 1079.477 User time (sec): 852.566 System time (sec): 226.911 Elapsed time (sec): 1080.223 Maximum memory used (kb): 953636. Average memory used (kb): N/A Minor page faults: 344502 Major page faults: 0 Voluntary context switches: 29656