vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 03:28:27 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 0.304 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 1.65 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 1.60 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 0.343 0.351 0.538- 39 1.64 43 1.65 35 1.66 41 1.68 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 0.320 0.597 0.616- 39 1.62 99 1.62 51 1.63 94 1.66 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 88 1.63 59 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 51 1.61 57 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 0.813 0.122 0.617- 66 1.64 47 1.65 76 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 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.353 0.536- 72 1.57 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 0.810 0.655 0.652- 92 1.64 97 1.65 82 1.68 62 1.70 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 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.543 0.223 0.653- 95 1.62 78 1.63 96 1.66 76 1.71 31 0.591 0.508 0.719- 100 1.64 95 1.65 92 1.66 101 1.70 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 0.304 0.189 0.553- 3 1.64 7 1.66 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 0.357 0.442 0.597- 10 1.62 7 1.64 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.68 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.195 0.407 0.514- 5 1.60 7 1.65 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.64 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 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 0.377 0.689 0.563- 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 0.944 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 0.183 0.866 0.520- 14 1.63 12 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 0.927 0.542 0.678- 29 1.67 24 1.70 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 0.783 0.200 0.556- 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 0.429 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 1.57 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.437 0.514- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.667 0.099 0.651- 17 1.65 30 1.71 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.63 3 1.65 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 0.830 0.718 0.586- 28 1.66 24 1.68 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 0.886 0.979 0.594- 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 1.68 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 0.661 0.579 0.661- 24 1.64 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.403 0.615 0.677- 117 1.02 10 1.66 95 0.555 0.350 0.697- 30 1.62 31 1.65 96 0.542 0.272 0.585- 110 0.99 30 1.66 97 0.831 0.780 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.162 0.648 0.625- 114 0.97 10 1.62 100 0.712 0.467 0.764- 115 0.96 31 1.64 101 0.493 0.592 0.767- 116 0.98 31 1.70 102 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 0.614 0.229 0.561- 96 0.99 111 0.081 0.016 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.113 0.615 0.658- 99 0.97 115 0.794 0.521 0.768- 100 0.96 116 0.521 0.587 0.807- 101 0.98 117 0.371 0.667 0.712- 94 1.02 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 0.303540620 0.088754740 0.608965210 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.343105730 0.350713400 0.538157150 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.319608010 0.597374190 0.615647420 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341866760 0.839904500 0.538971760 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.812808990 0.121976750 0.616833030 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833837610 0.353496230 0.536130270 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.810208210 0.654736200 0.652457650 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836856990 0.856084750 0.545095110 0.964353500 0.387897190 0.650791240 0.543066120 0.222676400 0.652765260 0.591373060 0.507500730 0.718692900 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.304012070 0.188638650 0.552640810 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356538440 0.442412070 0.596552170 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194677500 0.406829880 0.514179690 0.262802610 0.072679470 0.356440280 0.150929360 0.072826600 0.637225370 0.009476160 0.147120430 0.336272340 0.896394890 0.231036510 0.658107410 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.376703910 0.688874880 0.562704840 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373730900 0.943558340 0.591698500 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.183174790 0.865677200 0.519664790 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.926935290 0.541518470 0.678376980 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782966820 0.200198910 0.555931860 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918371760 0.429252320 0.586082640 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701999630 0.436638130 0.514461680 0.754273190 0.099930330 0.359976310 0.666706860 0.098856060 0.651427650 0.503729170 0.188385610 0.338070050 0.394636260 0.148259710 0.662768530 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.830134560 0.717718480 0.586368420 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885883360 0.978712710 0.593544530 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689366120 0.907804770 0.519205840 0.771688900 0.624455430 0.359925960 0.660840900 0.578952290 0.660992060 0.515654500 0.683876040 0.334365410 0.403125520 0.615250500 0.676714660 0.555208250 0.350266270 0.696886940 0.542172140 0.272070640 0.584844010 0.830656020 0.780410140 0.699012310 0.121028360 0.365713600 0.672649700 0.162380900 0.647839590 0.624698700 0.712376630 0.466638210 0.764324600 0.492669840 0.591833490 0.766895210 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 0.614284310 0.229489130 0.561130800 0.081192400 0.015798430 0.618788760 0.768787300 0.858385910 0.695093620 0.147683440 0.268679230 0.673990050 0.113126290 0.615084530 0.658219050 0.794010950 0.520709100 0.768236470 0.520718890 0.586719800 0.806793120 0.371469260 0.666842770 0.712139810 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 0.30354062 0.08875474 0.60896521 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34310573 0.35071340 0.53815715 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31960801 0.59737419 0.61564742 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34186676 0.83990450 0.53897176 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81280899 0.12197675 0.61683303 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83383761 0.35349623 0.53613027 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81020821 0.65473620 0.65245765 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83685699 0.85608475 0.54509511 0.96435350 0.38789719 0.65079124 0.54306612 0.22267640 0.65276526 0.59137306 0.50750073 0.71869290 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30401207 0.18863865 0.55264081 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35653844 0.44241207 0.59655217 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19467750 0.40682988 0.51417969 0.26280261 0.07267947 0.35644028 0.15092936 0.07282660 0.63722537 0.00947616 0.14712043 0.33627234 0.89639489 0.23103651 0.65810741 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37670391 0.68887488 0.56270484 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37373090 0.94355834 0.59169850 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18317479 0.86567720 0.51966479 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92693529 0.54151847 0.67837698 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78296682 0.20019891 0.55593186 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91837176 0.42925232 0.58608264 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70199963 0.43663813 0.51446168 0.75427319 0.09993033 0.35997631 0.66670686 0.09885606 0.65142765 0.50372917 0.18838561 0.33807005 0.39463626 0.14825971 0.66276853 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.83013456 0.71771848 0.58636842 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88588336 0.97871271 0.59354453 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68936612 0.90780477 0.51920584 0.77168890 0.62445543 0.35992596 0.66084090 0.57895229 0.66099206 0.51565450 0.68387604 0.33436541 0.40312552 0.61525050 0.67671466 0.55520825 0.35026627 0.69688694 0.54217214 0.27207064 0.58484401 0.83065602 0.78041014 0.69901231 0.12102836 0.36571360 0.67264970 0.16238090 0.64783959 0.62469870 0.71237663 0.46663821 0.76432460 0.49266984 0.59183349 0.76689521 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 0.61428431 0.22948913 0.56113080 0.08119240 0.01579843 0.61878876 0.76878730 0.85838591 0.69509362 0.14768344 0.26867923 0.67399005 0.11312629 0.61508453 0.65821905 0.79401095 0.52070910 0.76823647 0.52071889 0.58671980 0.80679312 0.37146926 0.66684277 0.71213981 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95779693 0.86485459 14.26664207 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.34333203 3.41746360 12.60777350 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.11436272 5.82100527 14.42319075 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.33125911 8.18429822 12.62685792 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92027090 1.18858048 14.45096684 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12518050 3.44458038 12.56028840 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.89492806 6.37995905 15.28556904 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15460230 8.34196375 12.77031381 9.39696910 3.77979435 15.24652892 5.29181005 2.16983010 15.29277563 5.76252834 4.94524951 16.83730728 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96239089 1.83815537 12.94709205 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.47422465 4.31100478 13.97583334 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89699986 3.96428054 12.04603724 2.56083273 0.70821201 8.35056882 1.47070398 0.70964569 14.92871206 0.09233874 1.43358855 7.87808077 8.73475865 2.25129369 15.41792981 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.67072344 6.71261727 13.18286893 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64175348 9.19433440 13.86212311 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78491377 8.43543565 12.17454041 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.03235409 5.27672926 15.89279881 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62947924 1.95080224 13.02419372 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94890831 4.18277197 13.73055654 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84050903 4.25474166 12.05264361 7.34987933 0.97375311 8.43340980 6.49660499 0.96328508 15.26143853 4.90849823 1.83568967 7.92019695 3.84546200 1.44469006 15.52712903 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.08909680 6.99367854 13.73725171 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63233094 9.53688983 13.90537131 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71740407 8.84594018 12.16378827 7.51958358 6.08489354 8.43223021 6.43944520 5.64149638 15.48551046 5.02470246 6.66390697 7.83340583 3.92818407 5.99519775 15.85385451 5.41012685 3.41310662 16.32644423 5.28309883 2.65114338 13.70153832 8.09417807 7.60456614 16.37623671 1.17933907 3.56363035 15.75862192 1.58229145 6.31275627 14.63524124 6.94162584 4.54707204 17.90635214 4.80073258 5.76701491 17.96657557 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 5.98578289 2.23621552 13.14599282 0.79116473 0.15394496 14.49678506 7.49130946 8.36438699 16.28443090 1.43907470 2.61809639 15.79002321 1.10233877 5.99358049 15.42054527 7.73709678 5.07395610 17.99799818 5.07405149 5.71718548 18.90129104 3.61971534 6.49792934 16.68378358 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4233944E+04 (-0.2385727E+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 = 46039.96373344 -Hartree energ DENC = -76154.56095165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.71166304 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00762069 eigenvalues EBANDS = -1924.22238555 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.94435500 eV energy without entropy = 4233.95197569 energy(sigma->0) = 4233.94689523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4659166E+04 (-0.4561437E+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 = 46039.96373344 -Hartree energ DENC = -76154.56095165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.71166304 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01699227 eigenvalues EBANDS = -6583.41298151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.22162800 eV energy without entropy = -425.23862027 energy(sigma->0) = -425.22729209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5169753E+03 (-0.5146972E+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 = 46039.96373344 -Hartree energ DENC = -76154.56095165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.71166304 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06038341 eigenvalues EBANDS = -7100.43162862 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.19688397 eV energy without entropy = -942.25726738 energy(sigma->0) = -942.21701177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1242981E+02 (-0.1238348E+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 = 46039.96373344 -Hartree energ DENC = -76154.56095165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.71166304 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06514382 eigenvalues EBANDS = -7112.86619790 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.62669284 eV energy without entropy = -954.69183666 energy(sigma->0) = -954.64840745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3983979E+00 (-0.3978540E+00) number of electron 560.0000427 magnetization augmentation part 51.8815031 magnetization Broyden mixing: rms(total) = 0.81039E+01 rms(broyden)= 0.80982E+01 rms(prec ) = 0.84164E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -76154.56095165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.71166304 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06373451 eigenvalues EBANDS = -7113.26318648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.02509073 eV energy without entropy = -955.08882524 energy(sigma->0) = -955.04633557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080042E+03 (-0.4705532E+02) number of electron 560.0000365 magnetization augmentation part 42.2364204 magnetization Broyden mixing: rms(total) = 0.37501E+01 rms(broyden)= 0.37478E+01 rms(prec ) = 0.37840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 1.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -77476.34201112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.46934198 PAW double counting = 45787.54533243 -45390.87173251 entropy T*S EENTRO = 0.11083150 eigenvalues EBANDS = -5743.61354884 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02088214 eV energy without entropy = -847.13171365 energy(sigma->0) = -847.05782598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4205022E+00 (-0.1442880E+01) number of electron 560.0000362 magnetization augmentation part 41.5559707 magnetization Broyden mixing: rms(total) = 0.14652E+01 rms(broyden)= 0.14649E+01 rms(prec ) = 0.14949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2726 1.2726 1.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -77699.22707044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.48555059 PAW double counting = 65240.08028468 -64843.06844983 entropy T*S EENTRO = 0.06841794 eigenvalues EBANDS = -5531.62001735 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60037998 eV energy without entropy = -846.66879792 energy(sigma->0) = -846.62318596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.4106105E+00 (-0.1284105E+00) number of electron 560.0000362 magnetization augmentation part 41.7661410 magnetization Broyden mixing: rms(total) = 0.61963E+00 rms(broyden)= 0.61959E+00 rms(prec ) = 0.63782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 1.0610 1.0610 2.3533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -77804.37055920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.42798455 PAW double counting = 75081.20787205 -74684.22206358 entropy T*S EENTRO = 0.01851417 eigenvalues EBANDS = -5429.93242191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18976949 eV energy without entropy = -846.20828366 energy(sigma->0) = -846.19594088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6817153E-01 (-0.6581328E-01) number of electron 560.0000362 magnetization augmentation part 41.7052730 magnetization Broyden mixing: rms(total) = 0.12597E+00 rms(broyden)= 0.12592E+00 rms(prec ) = 0.13868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 2.4561 1.3331 1.0208 1.0208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -77926.40673732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.75642465 PAW double counting = 82467.59599462 -82071.12701924 entropy T*S EENTRO = 0.01242548 eigenvalues EBANDS = -5312.63359059 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12159796 eV energy without entropy = -846.13402343 energy(sigma->0) = -846.12573978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.1396733E-01 (-0.1389443E-01) number of electron 560.0000363 magnetization augmentation part 41.6566588 magnetization Broyden mixing: rms(total) = 0.71936E-01 rms(broyden)= 0.71882E-01 rms(prec ) = 0.82943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 2.5501 1.5327 0.9891 0.9891 1.0120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -77961.07274287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.76103974 PAW double counting = 82562.03814057 -82165.58908782 entropy T*S EENTRO = 0.02005246 eigenvalues EBANDS = -5278.94593715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10763063 eV energy without entropy = -846.12768309 energy(sigma->0) = -846.11431479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1073085E-01 (-0.2157925E-02) number of electron 560.0000363 magnetization augmentation part 41.6710506 magnetization Broyden mixing: rms(total) = 0.44984E-01 rms(broyden)= 0.44904E-01 rms(prec ) = 0.57842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 2.4461 2.0603 1.0007 1.0007 1.0004 1.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -77979.92289717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99021622 PAW double counting = 82415.46832510 -82018.92732827 entropy T*S EENTRO = 0.02809184 eigenvalues EBANDS = -5260.41421194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09689978 eV energy without entropy = -846.12499163 energy(sigma->0) = -846.10626373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4398 total energy-change (2. order) : 0.3861058E-02 (-0.1925380E-02) number of electron 560.0000361 magnetization augmentation part 41.6646182 magnetization Broyden mixing: rms(total) = 0.79134E-01 rms(broyden)= 0.78782E-01 rms(prec ) = 0.89896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 2.5083 2.0560 1.0081 1.0081 1.0489 1.0489 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -77998.24321466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10896325 PAW double counting = 82111.29684279 -81714.71769926 entropy T*S EENTRO = 0.03698762 eigenvalues EBANDS = -5242.25582290 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09303872 eV energy without entropy = -846.13002635 energy(sigma->0) = -846.10536793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.7317222E-02 (-0.8275143E-03) number of electron 560.0000363 magnetization augmentation part 41.6642199 magnetization Broyden mixing: rms(total) = 0.21293E-01 rms(broyden)= 0.20769E-01 rms(prec ) = 0.31771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 2.4549 2.3716 1.0610 1.0610 1.0203 1.0203 0.7221 0.2939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78002.94659856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17454147 PAW double counting = 82086.62660574 -81690.03838905 entropy T*S EENTRO = 0.03449276 eigenvalues EBANDS = -5237.61727829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08572150 eV energy without entropy = -846.12021426 energy(sigma->0) = -846.09721909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.7953158E-03 (-0.4480632E-03) number of electron 560.0000362 magnetization augmentation part 41.6662350 magnetization Broyden mixing: rms(total) = 0.30427E-01 rms(broyden)= 0.30358E-01 rms(prec ) = 0.38186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 2.6236 2.6236 1.0573 1.0573 1.1321 1.1321 0.9195 0.9195 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78015.98384548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23024446 PAW double counting = 81993.23067543 -81596.60919398 entropy T*S EENTRO = 0.04191894 eigenvalues EBANDS = -5224.67562998 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08492619 eV energy without entropy = -846.12684513 energy(sigma->0) = -846.09889917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3804 total energy-change (2. order) : 0.2412981E-02 (-0.3362771E-03) number of electron 560.0000362 magnetization augmentation part 41.6667133 magnetization Broyden mixing: rms(total) = 0.26374E-01 rms(broyden)= 0.26270E-01 rms(prec ) = 0.36220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2191 2.5685 2.5685 1.0407 1.0407 1.1596 1.1596 1.0209 0.8869 0.4816 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78027.36541161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28271429 PAW double counting = 81941.64943778 -81545.00695049 entropy T*S EENTRO = 0.05739827 eigenvalues EBANDS = -5213.38060587 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08251321 eV energy without entropy = -846.13991147 energy(sigma->0) = -846.10164596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1499349E-02 (-0.1325246E-03) number of electron 560.0000362 magnetization augmentation part 41.6672454 magnetization Broyden mixing: rms(total) = 0.15541E-01 rms(broyden)= 0.15472E-01 rms(prec ) = 0.22904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2061 2.8447 2.5450 1.1696 1.1696 0.9812 0.9812 0.9934 0.9934 0.7700 0.5542 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78026.99948962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28362163 PAW double counting = 81949.67525411 -81553.03339387 entropy T*S EENTRO = 0.04455285 eigenvalues EBANDS = -5213.73546208 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08401255 eV energy without entropy = -846.12856540 energy(sigma->0) = -846.09886350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.2193731E-02 (-0.1590301E-03) number of electron 560.0000362 magnetization augmentation part 41.6662590 magnetization Broyden mixing: rms(total) = 0.28327E-01 rms(broyden)= 0.28286E-01 rms(prec ) = 0.34441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 3.4747 2.5386 0.6768 1.4572 1.4572 1.1934 1.1934 0.9954 0.9954 0.8661 0.7359 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78035.63995085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32735841 PAW double counting = 81943.83252368 -81547.18059769 entropy T*S EENTRO = 0.04630665 eigenvalues EBANDS = -5205.15275091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08620629 eV energy without entropy = -846.13251294 energy(sigma->0) = -846.10164184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4641307E-02 (-0.2762438E-03) number of electron 560.0000362 magnetization augmentation part 41.6653844 magnetization Broyden mixing: rms(total) = 0.16055E-01 rms(broyden)= 0.15968E-01 rms(prec ) = 0.18363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 3.6427 2.5358 0.6888 1.5809 1.5809 1.1750 1.1750 0.9667 0.9667 0.8847 0.8202 0.8202 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78047.24921458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37335381 PAW double counting = 81973.17919298 -81576.51726067 entropy T*S EENTRO = 0.03819709 eigenvalues EBANDS = -5193.59602065 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09084759 eV energy without entropy = -846.12904468 energy(sigma->0) = -846.10357996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2036621E-02 (-0.8962817E-04) number of electron 560.0000362 magnetization augmentation part 41.6661110 magnetization Broyden mixing: rms(total) = 0.12297E-01 rms(broyden)= 0.12276E-01 rms(prec ) = 0.14097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 3.6808 2.5423 0.6938 1.7134 1.7134 1.0404 1.0404 1.1667 1.1667 0.9001 0.8323 0.8323 0.5939 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78049.86978124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36906824 PAW double counting = 81986.61337254 -81589.95239973 entropy T*S EENTRO = 0.03643929 eigenvalues EBANDS = -5190.97048774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09288421 eV energy without entropy = -846.12932350 energy(sigma->0) = -846.10503064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.1503163E-02 (-0.9140445E-05) number of electron 560.0000362 magnetization augmentation part 41.6660780 magnetization Broyden mixing: rms(total) = 0.86771E-02 rms(broyden)= 0.86686E-02 rms(prec ) = 0.10200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 5.1429 2.6744 2.4045 0.6962 1.6439 1.6439 1.0324 1.0324 1.0576 1.0576 0.9545 0.8543 0.7743 0.7743 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78051.63124038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36811040 PAW double counting = 81991.53711597 -81594.87876337 entropy T*S EENTRO = 0.03438699 eigenvalues EBANDS = -5189.20490141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09438738 eV energy without entropy = -846.12877436 energy(sigma->0) = -846.10584971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3921 total energy-change (2. order) :-0.2911266E-02 (-0.1289373E-04) number of electron 560.0000363 magnetization augmentation part 41.6656700 magnetization Broyden mixing: rms(total) = 0.45947E-02 rms(broyden)= 0.45343E-02 rms(prec ) = 0.51206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5281 5.8915 2.7829 2.5629 1.8553 1.8553 0.6964 1.0645 1.0645 1.0758 1.0758 0.9544 0.9544 0.7946 0.7946 0.7614 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78055.97858454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37129654 PAW double counting = 82014.43849317 -81617.78737943 entropy T*S EENTRO = 0.03062931 eigenvalues EBANDS = -5184.85265812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09729864 eV energy without entropy = -846.12792796 energy(sigma->0) = -846.10750841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) :-0.9470413E-03 (-0.5084125E-04) number of electron 560.0000363 magnetization augmentation part 41.6653242 magnetization Broyden mixing: rms(total) = 0.46884E-02 rms(broyden)= 0.46783E-02 rms(prec ) = 0.53314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 6.1851 2.7424 2.4484 1.9088 1.9088 0.6964 1.0869 1.0869 1.0550 1.0550 0.8842 0.8842 0.9242 0.9242 0.7113 0.7113 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78057.18798230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37418287 PAW double counting = 82014.42113295 -81617.77327094 entropy T*S EENTRO = 0.02873233 eigenvalues EBANDS = -5183.64194502 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09824568 eV energy without entropy = -846.12697801 energy(sigma->0) = -846.10782313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.3639158E-03 (-0.4504859E-04) number of electron 560.0000362 magnetization augmentation part 41.6654023 magnetization Broyden mixing: rms(total) = 0.61778E-02 rms(broyden)= 0.61751E-02 rms(prec ) = 0.69388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4819 6.2651 2.5612 2.4804 2.1039 2.1039 0.6964 1.0612 1.0612 0.8257 0.8257 1.0304 1.0304 0.9728 0.9728 0.8316 0.8316 0.7544 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78057.36011186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37302531 PAW double counting = 82007.81878331 -81611.17103944 entropy T*S EENTRO = 0.02797278 eigenvalues EBANDS = -5183.46814413 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09860960 eV energy without entropy = -846.12658238 energy(sigma->0) = -846.10793386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1288155E-03 (-0.1634501E-04) number of electron 560.0000363 magnetization augmentation part 41.6654418 magnetization Broyden mixing: rms(total) = 0.61401E-02 rms(broyden)= 0.61392E-02 rms(prec ) = 0.68272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 6.2678 2.5506 2.4760 2.1176 2.1176 0.6964 1.0608 1.0608 0.8310 0.8310 1.0243 1.0243 0.9773 0.9773 0.8330 0.8330 0.7512 0.2647 0.0541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78057.50974254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37377482 PAW double counting = 82008.65639134 -81612.00834135 entropy T*S EENTRO = 0.02761462 eigenvalues EBANDS = -5183.31933973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09873842 eV energy without entropy = -846.12635303 energy(sigma->0) = -846.10794329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2085 total energy-change (2. order) :-0.1245932E-03 (-0.7532378E-06) number of electron 560.0000363 magnetization augmentation part 41.6654960 magnetization Broyden mixing: rms(total) = 0.59905E-02 rms(broyden)= 0.59902E-02 rms(prec ) = 0.67098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6036 7.2283 3.6448 3.1861 2.4891 0.6965 1.5746 1.3256 1.3256 1.1670 1.1670 1.0568 1.0568 1.0458 0.8344 0.8344 0.8142 0.8142 0.7730 0.7730 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78057.56857897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37297895 PAW double counting = 82008.16329448 -81611.51495262 entropy T*S EENTRO = 0.02724263 eigenvalues EBANDS = -5183.25975190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09886301 eV energy without entropy = -846.12610563 energy(sigma->0) = -846.10794388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3984 total energy-change (2. order) :-0.5183848E-03 (-0.1647674E-04) number of electron 560.0000363 magnetization augmentation part 41.6655485 magnetization Broyden mixing: rms(total) = 0.63288E-02 rms(broyden)= 0.63240E-02 rms(prec ) = 0.72701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5484 7.2528 3.9951 3.1059 2.4946 0.6965 1.4093 1.4093 1.4040 1.1634 1.1634 1.0499 1.0499 1.0690 0.8157 0.8157 0.8124 0.8124 0.7796 0.7796 0.2647 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78057.83393754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37228506 PAW double counting = 82008.85867556 -81612.21004272 entropy T*S EENTRO = 0.02612782 eigenvalues EBANDS = -5182.99339399 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09938139 eV energy without entropy = -846.12550921 energy(sigma->0) = -846.10809067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1562955E-03 (-0.3898946E-04) number of electron 560.0000363 magnetization augmentation part 41.6655659 magnetization Broyden mixing: rms(total) = 0.75567E-02 rms(broyden)= 0.75559E-02 rms(prec ) = 0.86926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 7.4921 3.2696 3.2696 2.5462 0.6965 1.5148 1.5148 1.1055 1.1055 0.8891 0.8891 1.2822 1.0605 1.0605 1.0856 0.7704 0.7704 0.7804 0.7804 0.2647 0.3955 0.3968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78057.88943582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37254730 PAW double counting = 82008.96422135 -81612.31556230 entropy T*S EENTRO = 0.02596381 eigenvalues EBANDS = -5182.93817645 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09953769 eV energy without entropy = -846.12550150 energy(sigma->0) = -846.10819229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.8632019E-04 (-0.8390072E-05) number of electron 560.0000363 magnetization augmentation part 41.6656044 magnetization Broyden mixing: rms(total) = 0.81335E-02 rms(broyden)= 0.81333E-02 rms(prec ) = 0.91621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 7.4976 3.1064 3.1064 2.5800 0.6965 1.6859 1.6859 1.1113 1.1113 1.0841 1.0841 1.0353 1.0353 0.8746 0.8746 0.7960 0.7960 0.7634 0.7634 0.2647 0.5532 0.5532 0.4599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78057.79103865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37216453 PAW double counting = 82008.95763991 -81612.30901494 entropy T*S EENTRO = 0.02609888 eigenvalues EBANDS = -5183.03620552 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09945137 eV energy without entropy = -846.12555025 energy(sigma->0) = -846.10815100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.4364192E-06 (-0.7749258E-06) number of electron 560.0000363 magnetization augmentation part 41.6656044 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46039.96373344 -Hartree energ DENC = -78057.79133720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37217787 PAW double counting = 82008.96368381 -81612.31505702 entropy T*S EENTRO = 0.02609998 eigenvalues EBANDS = -5183.03592281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09945093 eV energy without entropy = -846.12555091 energy(sigma->0) = 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57493.24585 57498.45662-68951.92733 -21.06995 323.78754 -147.86027 Hartree 67607.46077 67274.66212-56825.99747 15.90840 315.87227 -46.89901 E(xc) -2610.41585 -2608.67232 -2610.04496 0.78485 -0.09702 -0.31742 Local ************************117889.73055 28.03766 -643.35543 153.44542 n-local -804.51856 -795.97700 -780.03852 -9.88965 -0.93455 -3.96912 augment 337.18168 331.44144 328.79275 -0.24530 0.28137 2.99471 Kinetic 10556.79724 10464.85004 10419.84856 -5.54950 2.56088 44.78908 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.2902580 -28.1286119 -46.0392241 7.9765069 -1.8849463 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-.902E+02 -.835E+02 0.419E+02 0.810E-12 0.242E-12 -.853E-13 0.902E+02 0.836E+02 -.444E+02 0.143E-01 -.753E-01 0.258E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 0.008973 0.130170 0.236890 3.59852 1.21201 7.19910 -0.071418 -0.052817 0.086780 2.95780 0.86485 14.26664 0.135096 0.192266 0.068387 0.93550 3.87752 3.50982 -0.002216 -0.038561 0.104838 0.86725 3.72603 10.84013 0.159325 0.433473 -0.189323 3.38170 3.61775 5.35951 -0.003434 0.013231 0.059530 3.34333 3.41746 12.60777 -0.139668 -0.306507 -0.337249 1.21249 6.15458 8.95201 -0.109515 -0.227151 0.350773 3.65594 6.08705 7.18763 -0.023012 0.005597 0.187490 3.11436 5.82101 14.42319 0.171484 -0.081646 0.334848 1.06302 8.73520 3.43736 0.002352 -0.002216 0.097733 0.81718 8.54004 10.86348 0.339611 -0.136223 0.062336 3.46113 8.49872 5.35635 -0.010590 -0.035953 0.058602 3.33126 8.18430 12.62686 -0.031654 0.306729 -0.000029 6.04509 1.69179 9.06343 0.017199 -0.025193 -0.065504 8.42924 0.96791 7.22369 0.080438 -0.014379 0.045964 7.92027 1.18858 14.45097 -0.192634 0.080342 0.136106 5.77098 3.59982 3.48316 0.046335 -0.014404 0.126201 5.80366 4.14238 10.80307 -0.342178 0.775186 -0.135949 8.20936 3.39079 5.37960 0.029760 0.029592 0.059783 8.12518 3.44458 12.56029 0.121676 -0.029518 0.047510 6.11699 6.61877 9.02632 -0.065460 -0.059950 0.236913 8.49158 5.89577 7.15046 0.062533 0.036449 0.159893 7.89493 6.37996 15.28557 0.239526 0.249428 0.141078 5.84218 8.47711 3.46119 0.039692 0.002078 0.132054 5.70641 9.01642 10.85556 0.354057 -0.645799 0.650226 8.30775 8.28976 5.30811 -0.000674 0.006204 0.040961 8.15460 8.34196 12.77031 0.006966 -0.116689 0.142218 9.39697 3.77979 15.24653 0.020178 0.009744 -0.011413 5.29181 2.16983 15.29278 -0.134142 -0.128609 -0.242801 5.76253 4.94525 16.83731 -0.315328 -0.066073 -0.030459 0.65333 0.17188 2.42458 -0.006141 -0.001883 -0.019343 0.74994 0.30361 10.27605 -0.121618 0.006331 -0.114607 2.89341 2.36961 6.29161 0.000733 0.044679 -0.037940 2.96239 1.83816 12.94709 0.008593 0.061874 0.129166 1.46045 2.64167 2.52413 0.009114 0.024994 -0.036383 1.47769 2.71859 9.72552 -0.038829 -0.197848 -0.169828 4.03057 4.79419 6.27937 0.018594 -0.108303 -0.076479 3.47422 4.31100 13.97583 -0.012892 -0.143458 -0.098817 4.48867 3.03385 4.31613 0.055272 -0.016683 -0.058826 4.32554 3.67707 11.26406 -0.448394 -0.597965 1.462070 2.12600 4.26732 4.55778 -0.070652 0.022736 -0.051621 1.89700 3.96428 12.04604 -0.022597 0.062121 -0.034787 2.56083 0.70821 8.35057 0.060537 -0.010626 -0.091386 1.47070 0.70965 14.92871 0.038768 -0.022795 -0.021603 0.09234 1.43359 7.87808 -0.070734 0.012372 -0.105149 8.73476 2.25129 15.41793 -0.051921 -0.011282 0.016640 0.45069 5.09392 2.57366 -0.002660 0.007505 -0.017226 0.64666 5.15975 10.10701 -0.245187 0.185463 -0.478965 2.96019 7.25541 6.28748 -0.016122 0.084667 -0.080530 3.67072 6.71262 13.18287 0.056984 0.010234 -0.241122 1.57142 7.45479 2.50207 0.005664 -0.017455 -0.031082 1.35941 7.60751 9.65855 -0.027961 0.096963 -0.025851 4.06550 9.69238 6.28906 0.020807 -0.067766 -0.052183 3.64175 9.19433 13.86212 -0.028693 -0.013992 -0.023181 4.59993 7.91068 4.35144 0.046920 0.005869 -0.043723 4.24174 8.50351 11.33393 0.380381 0.109991 -0.392038 2.23129 9.13437 4.50555 -0.056907 0.023214 -0.047024 1.78491 8.43544 12.17454 -0.097240 -0.033636 -0.071875 2.65578 5.64968 8.40041 0.087470 0.030403 -0.138621 0.23574 6.28246 7.66394 -0.046550 0.061170 -0.143571 9.03235 5.27673 15.89280 -0.444712 -0.029223 -0.050907 5.39286 9.64919 2.45196 0.011328 -0.007942 -0.032626 5.56414 0.80571 10.34677 0.096748 -0.046956 0.181671 7.92117 1.92295 6.01240 -0.029196 0.057326 -0.030434 7.62948 1.95080 13.02419 -0.021375 0.059606 -0.014038 6.29447 2.33133 2.54012 -0.011759 0.008053 -0.032710 6.37552 3.18754 9.61375 0.085274 -0.093473 0.102934 8.52188 4.35878 6.64657 -0.012192 -0.122942 -0.108035 8.94891 4.18277 13.73056 -0.098237 -0.002525 -0.044674 9.45771 3.23266 4.35854 0.089468 -0.019402 -0.068887 9.17844 3.20512 11.41567 1.161331 -0.303777 -1.834875 6.93539 3.97313 4.56129 -0.079655 0.017425 -0.055920 6.84051 4.25474 12.05264 -0.025500 0.055134 0.022008 7.34988 0.97375 8.43341 -0.054879 0.013858 0.004477 6.49660 0.96329 15.26144 -0.119336 0.555796 0.164040 4.90850 1.83569 7.92020 0.031846 0.002421 0.006494 3.84546 1.44469 15.52713 0.109621 0.168942 0.034248 5.35614 4.78866 2.48025 -0.005437 0.017657 -0.057877 5.68422 5.66589 10.26642 -0.161464 0.106946 -0.393296 8.00619 6.80270 5.89388 -0.033206 0.070913 -0.068646 8.08910 6.99368 13.73725 -0.264695 -0.050914 0.137598 6.33458 7.19421 2.52223 0.007954 0.000975 -0.034290 6.27448 8.11851 9.63065 -0.003009 0.082784 -0.129310 8.62408 9.22829 6.60010 0.007399 -0.065206 -0.058386 8.63233 9.53689 13.90537 -0.081078 -0.062538 -0.003093 9.55504 8.15649 4.28762 0.095055 -0.015980 -0.055427 9.08290 8.09782 11.38952 -0.760070 0.274097 1.767949 7.03777 8.88650 4.49301 -0.094028 0.045726 -0.074062 6.71740 8.84594 12.16379 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1.66909 0.009467 -0.016341 0.025265 5.98578 2.23622 13.14599 -0.152385 0.022546 0.190335 0.79116 0.15394 14.49679 0.017171 0.019949 0.011284 7.49131 8.36439 16.28443 0.064154 -0.047377 0.026949 1.43907 2.61810 15.79002 -0.008984 0.028684 -0.027647 1.10234 5.99358 15.42055 -0.140845 0.008545 0.041974 7.73710 5.07396 17.99800 0.472294 0.339439 -0.020304 5.07405 5.71719 18.90129 0.291181 -0.219791 -0.373728 3.61972 6.49793 16.68378 0.444493 -0.951877 -1.541134 ----------------------------------------------------------------------------------- total drift: -0.012476 0.006654 0.054844 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0994509321 eV energy without entropy= -846.1255509145 energy(sigma->0) = -846.10815093 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.981 0.498 2.109 4 0.627 0.982 0.503 2.113 5 0.622 0.991 0.526 2.139 6 0.619 0.975 0.509 2.103 7 0.603 0.915 0.461 1.979 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.990 0.505 2.125 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.516 2.117 13 0.619 0.974 0.508 2.102 14 0.627 0.998 0.527 2.152 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.947 0.471 2.038 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.132 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.228 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.615 0.917 0.442 1.975 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 0.599 0.889 0.430 1.917 29 0.623 0.954 0.471 2.047 30 0.617 0.943 0.466 2.026 31 0.604 0.912 0.452 1.967 32 1.239 2.975 0.009 4.222 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.974 0.006 4.215 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.237 2.997 0.006 4.240 40 1.235 2.990 0.006 4.231 41 1.235 2.971 0.005 4.211 42 1.234 2.992 0.005 4.231 43 1.235 3.002 0.006 4.243 44 1.235 2.991 0.006 4.232 45 1.239 2.969 0.010 4.217 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.973 0.009 4.221 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.997 0.006 4.241 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 3.004 0.005 4.242 58 1.234 2.993 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.942 0.006 4.190 63 1.239 2.972 0.009 4.221 64 1.235 2.992 0.006 4.232 65 1.234 2.998 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.240 70 1.242 2.996 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.234 74 1.237 3.000 0.006 4.244 75 1.232 3.004 0.005 4.241 76 1.242 2.936 0.006 4.185 77 1.231 3.005 0.005 4.241 78 1.242 2.968 0.007 4.217 79 1.239 2.974 0.009 4.222 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.959 0.004 4.192 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.234 2.948 0.005 4.186 87 1.229 3.010 0.004 4.243 88 1.238 2.959 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.241 2.961 0.006 4.208 93 1.231 3.007 0.005 4.243 94 1.237 2.959 0.008 4.204 95 1.226 2.992 0.004 4.222 96 1.244 2.976 0.010 4.230 97 1.245 2.948 0.011 4.203 98 1.245 2.956 0.011 4.213 99 1.244 2.967 0.011 4.221 100 1.242 2.973 0.011 4.226 101 1.244 2.942 0.010 4.196 102 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 0.146 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.147 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.157 0.006 0.000 0.163 116 0.153 0.006 0.000 0.159 117 0.135 0.005 0.000 0.140 -------------------------------------------------- tot 108.08 239.14 16.02 363.24 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1105.801 User time (sec): 883.089 System time (sec): 222.712 Elapsed time (sec): 1106.419 Maximum memory used (kb): 948360. Average memory used (kb): N/A Minor page faults: 343311 Major page faults: 0 Voluntary context switches: 26077