iterations/neb0_image07_iter22_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 02:46:04 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 0.303 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 1.60 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 1.64 35 1.66 41 1.69 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 0.598 0.616- 39 1.61 51 1.62 99 1.62 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 0.839 0.539- 51 1.61 57 1.62 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 1.58 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 0.811 0.655 0.652- 92 1.65 97 1.66 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 1.71 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.543 0.221 0.653- 95 1.63 78 1.64 96 1.66 76 1.71 31 0.589 0.509 0.720- 100 1.65 101 1.66 95 1.68 92 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 0.188 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 0.443 0.597- 10 1.61 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 1.69 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.195 0.407 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.63 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 0.376 0.688 0.563- 14 1.61 10 1.62 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 1.62 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.866 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 0.928 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 1.58 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 0.098 0.651- 17 1.65 30 1.71 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.663- 30 1.64 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 0.830 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 1.71 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 0.578 0.660- 24 1.65 31 1.70 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.617 0.677- 117 1.00 10 1.66 95 0.557 0.349 0.697- 30 1.63 31 1.68 96 0.542 0.272 0.585- 110 0.99 30 1.66 97 0.831 0.781 0.699- 112 0.97 24 1.66 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.163 0.648 0.625- 114 0.97 10 1.62 100 0.712 0.466 0.764- 115 0.96 31 1.65 101 0.493 0.592 0.767- 116 0.98 31 1.66 102 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 0.230 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 0.520 0.768- 100 0.96 116 0.520 0.587 0.807- 101 0.98 117 0.372 0.667 0.712- 94 1.00 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 0.303363330 0.088738190 0.608931530 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342828370 0.350574530 0.538150500 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.319993400 0.597677800 0.615828110 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341935550 0.839481000 0.539103330 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.813144560 0.121986360 0.616803730 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833765070 0.353449800 0.536178380 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.811438840 0.654748580 0.652327150 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836967560 0.856208540 0.545077370 0.964300410 0.387861360 0.650791100 0.543311660 0.221342030 0.652557960 0.588863620 0.509385270 0.719568300 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.304095370 0.188255930 0.552599180 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356518320 0.442820160 0.596616020 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194573360 0.406750850 0.514093100 0.262802610 0.072679470 0.356440280 0.150919630 0.072857010 0.637230500 0.009476160 0.147120430 0.336272340 0.896392940 0.231008910 0.658060020 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.376459710 0.688419840 0.562761980 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373806470 0.943570460 0.591706910 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.183077810 0.865828960 0.519631800 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.927750990 0.541510670 0.678370310 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782956220 0.200136060 0.555909650 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918375670 0.429220480 0.586037470 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701930080 0.436594250 0.514411200 0.754273190 0.099930330 0.359976310 0.667222360 0.097778210 0.651297670 0.503729170 0.188385610 0.338070050 0.394080670 0.147946780 0.662733200 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.830354390 0.718071580 0.586125750 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885936450 0.978649730 0.593514560 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689327080 0.907789570 0.519157760 0.771688900 0.624455430 0.359925960 0.661372930 0.577928840 0.659961410 0.515654500 0.683876040 0.334365410 0.401598370 0.616944660 0.677326690 0.556788870 0.348988660 0.696878690 0.542338560 0.272080810 0.584701960 0.830723200 0.780679400 0.699084100 0.121132310 0.365665070 0.672655380 0.162601990 0.647645900 0.624624780 0.712415720 0.466453290 0.764033420 0.493084750 0.592309290 0.767210620 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 0.614439520 0.229565150 0.561096900 0.081320880 0.015872990 0.618804400 0.768697750 0.858480600 0.695100270 0.147663410 0.268620360 0.673995460 0.113487160 0.615075080 0.658128130 0.794136230 0.519861650 0.768365380 0.520352100 0.586870400 0.807211680 0.371615570 0.667391520 0.712274800 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 0.30336333 0.08873819 0.60893153 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34282837 0.35057453 0.53815050 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31999340 0.59767780 0.61582811 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34193555 0.83948100 0.53910333 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81314456 0.12198636 0.61680373 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83376507 0.35344980 0.53617838 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81143884 0.65474858 0.65232715 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83696756 0.85620854 0.54507737 0.96430041 0.38786136 0.65079110 0.54331166 0.22134203 0.65255796 0.58886362 0.50938527 0.71956830 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30409537 0.18825593 0.55259918 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35651832 0.44282016 0.59661602 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19457336 0.40675085 0.51409310 0.26280261 0.07267947 0.35644028 0.15091963 0.07285701 0.63723050 0.00947616 0.14712043 0.33627234 0.89639294 0.23100891 0.65806002 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37645971 0.68841984 0.56276198 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37380647 0.94357046 0.59170691 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18307781 0.86582896 0.51963180 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92775099 0.54151067 0.67837031 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78295622 0.20013606 0.55590965 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91837567 0.42922048 0.58603747 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70193008 0.43659425 0.51441120 0.75427319 0.09993033 0.35997631 0.66722236 0.09777821 0.65129767 0.50372917 0.18838561 0.33807005 0.39408067 0.14794678 0.66273320 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.83035439 0.71807158 0.58612575 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88593645 0.97864973 0.59351456 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68932708 0.90778957 0.51915776 0.77168890 0.62445543 0.35992596 0.66137293 0.57792884 0.65996141 0.51565450 0.68387604 0.33436541 0.40159837 0.61694466 0.67732669 0.55678887 0.34898866 0.69687869 0.54233856 0.27208081 0.58470196 0.83072320 0.78067940 0.69908410 0.12113231 0.36566507 0.67265538 0.16260199 0.64764590 0.62462478 0.71241572 0.46645329 0.76403342 0.49308475 0.59230929 0.76721062 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 0.61443952 0.22956515 0.56109690 0.08132088 0.01587299 0.61880440 0.76869775 0.85848060 0.69510027 0.14766341 0.26862036 0.67399546 0.11348716 0.61507508 0.65812813 0.79413623 0.51986165 0.76836538 0.52035210 0.58687040 0.80721168 0.37161557 0.66739152 0.71227480 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95606936 0.86469332 14.26585303 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.34062934 3.41611040 12.60761771 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.11811809 5.82396374 14.42742390 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.33192942 8.18017150 12.62994030 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92354080 1.18867413 14.45028041 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12447365 3.44412796 12.56141551 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.90691972 6.38007968 15.28251173 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15567973 8.34317000 12.76989820 9.39645177 3.77944521 15.24652564 5.29420267 2.15682757 15.28791907 5.73807555 4.96361307 16.85781587 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96320260 1.83442602 12.94611676 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.47402860 4.31498134 13.97732920 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89598508 3.96351044 12.04400864 2.56083273 0.70821201 8.35056882 1.47060917 0.70994202 14.92883224 0.09233874 1.43358855 7.87808077 8.73473965 2.25102474 15.41681957 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.66834388 6.70818322 13.18420758 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64248986 9.19445250 13.86232014 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78396877 8.43691445 12.17376753 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.04030253 5.27665325 15.89264254 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62937595 1.95018981 13.02367339 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94894641 4.18246171 13.72949832 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83983132 4.25431408 12.05146098 7.34987933 0.97375311 8.43340980 6.50162819 0.95278217 15.25839340 4.90849823 1.83568967 7.92019695 3.84004815 1.44164077 15.52630133 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.09123889 6.99711926 13.73156651 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63284827 9.53627614 13.90466919 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71702365 8.84579206 12.16266187 7.51958358 6.08489354 8.43223021 6.44462947 5.63152355 15.46136473 5.02470246 6.66390697 7.83340583 3.91330303 6.01170619 15.86819295 5.42552892 3.40065718 16.32625095 5.28472048 2.65124248 13.69821041 8.09483269 7.60718989 16.37791859 1.18035199 3.56315745 15.75875499 1.58444582 6.31086890 14.63350947 6.94200675 4.54527012 17.89953047 4.80477559 5.77165126 17.97396490 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 5.98729530 2.23695628 13.14519862 0.79241668 0.15467149 14.49715147 7.49043686 8.36530968 16.28458669 1.43887952 2.61752275 15.79014996 1.10585520 5.99348840 15.41841523 7.73831755 5.06569827 18.00101825 5.07047738 5.71865298 18.91109693 3.62114103 6.50327654 16.68694609 -------------------------------------------------------------------------------------------------------- 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 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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) : 0.4233177E+04 (-0.2385665E+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 = 46032.23374416 -Hartree energ DENC = -76147.77761621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65448560 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00396026 eigenvalues EBANDS = -1923.98983868 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.17673102 eV energy without entropy = 4233.18069128 energy(sigma->0) = 4233.17805110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4658374E+04 (-0.4560744E+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 = 46032.23374416 -Hartree energ DENC = -76147.77761621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65448560 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01659728 eigenvalues EBANDS = -6582.38413349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.19700624 eV energy without entropy = -425.21360352 energy(sigma->0) = -425.20253867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5169512E+03 (-0.5146778E+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 = 46032.23374416 -Hartree energ DENC = -76147.77761621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65448560 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07722099 eigenvalues EBANDS = -7099.39595677 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.14820582 eV energy without entropy = -942.22542681 energy(sigma->0) = -942.17394615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1241698E+02 (-0.1236938E+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 = 46032.23374416 -Hartree energ DENC = -76147.77761621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65448560 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08209280 eigenvalues EBANDS = -7111.81780432 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.56518155 eV energy without entropy = -954.64727436 energy(sigma->0) = -954.59254582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4096211E+00 (-0.4090436E+00) number of electron 560.0000418 magnetization augmentation part 51.8831231 magnetization Broyden mixing: rms(total) = 0.80999E+01 rms(broyden)= 0.80943E+01 rms(prec ) = 0.84127E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -76147.77761621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65448560 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08115889 eigenvalues EBANDS = -7112.22649154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.97480269 eV energy without entropy = -955.05596158 energy(sigma->0) = -955.00185565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080022E+03 (-0.4705764E+02) number of electron 560.0000355 magnetization augmentation part 42.2379605 magnetization Broyden mixing: rms(total) = 0.37482E+01 rms(broyden)= 0.37459E+01 rms(prec ) = 0.37819E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 1.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -77472.08719874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.40667521 PAW double counting = 45763.07794832 -45366.39629572 entropy T*S EENTRO = 0.11603217 eigenvalues EBANDS = -5740.04064250 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97256610 eV energy without entropy = -847.08859827 energy(sigma->0) = -847.01124349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4806697E+00 (-0.1488724E+01) number of electron 560.0000354 magnetization augmentation part 41.5537487 magnetization Broyden mixing: rms(total) = 0.14618E+01 rms(broyden)= 0.14615E+01 rms(prec ) = 0.14904E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.2771 1.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -77689.15761349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.42306534 PAW double counting = 65158.12601485 -64761.10528651 entropy T*S EENTRO = 0.02312058 eigenvalues EBANDS = -5533.75211228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49189636 eV energy without entropy = -846.51501694 energy(sigma->0) = -846.49960322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3585079E+00 (-0.1059559E+00) number of electron 560.0000355 magnetization augmentation part 41.7631897 magnetization Broyden mixing: rms(total) = 0.59843E+00 rms(broyden)= 0.59841E+00 rms(prec ) = 0.61675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 1.0877 1.0877 2.4973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -77796.13368982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.38912833 PAW double counting = 75152.06367009 -74755.05686036 entropy T*S EENTRO = 0.02220372 eigenvalues EBANDS = -5430.36875560 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13338848 eV energy without entropy = -846.15559220 energy(sigma->0) = -846.14078972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.8704529E-01 (-0.4999473E-01) number of electron 560.0000356 magnetization augmentation part 41.6965161 magnetization Broyden mixing: rms(total) = 0.13240E+00 rms(broyden)= 0.13210E+00 rms(prec ) = 0.15307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 2.4974 1.1388 1.1388 0.8842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -77933.12564729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23247250 PAW double counting = 82903.86268048 -82507.41383628 entropy T*S EENTRO = 0.06811296 eigenvalues EBANDS = -5298.62104071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04634319 eV energy without entropy = -846.11445615 energy(sigma->0) = -846.06904751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3921 total energy-change (2. order) :-0.9136253E-02 (-0.1114689E-01) number of electron 560.0000353 magnetization augmentation part 41.6695868 magnetization Broyden mixing: rms(total) = 0.14704E+00 rms(broyden)= 0.14638E+00 rms(prec ) = 0.16242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2426 2.4995 1.3553 1.0126 1.0126 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -77956.52258917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.60297373 PAW double counting = 82563.20880617 -82166.74678285 entropy T*S EENTRO = 0.09086960 eigenvalues EBANDS = -5275.63967207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05547944 eV energy without entropy = -846.14634904 energy(sigma->0) = -846.08576931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3164583E-01 (-0.5252389E-02) number of electron 560.0000355 magnetization augmentation part 41.6626892 magnetization Broyden mixing: rms(total) = 0.13310E+00 rms(broyden)= 0.13280E+00 rms(prec ) = 0.15248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 2.5200 1.3976 1.0100 1.0100 0.3911 0.3911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -77965.26202072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.76836391 PAW double counting = 82363.64458198 -81967.15004717 entropy T*S EENTRO = 0.10562505 eigenvalues EBANDS = -5267.08125180 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.02383361 eV energy without entropy = -846.12945866 energy(sigma->0) = -846.05904196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.1149671E-01 (-0.9633763E-02) number of electron 560.0000353 magnetization augmentation part 41.6618059 magnetization Broyden mixing: rms(total) = 0.10090E+00 rms(broyden)= 0.10035E+00 rms(prec ) = 0.11744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 2.5485 1.6330 1.0115 1.0115 0.6274 0.6274 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -77972.68434789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84323096 PAW double counting = 82328.02816775 -81931.51868522 entropy T*S EENTRO = 0.10462479 eigenvalues EBANDS = -5259.73624245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.01233691 eV energy without entropy = -846.11696169 energy(sigma->0) = -846.04721183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.2579731E-02 (-0.3804854E-02) number of electron 560.0000356 magnetization augmentation part 41.6639943 magnetization Broyden mixing: rms(total) = 0.12695E+00 rms(broyden)= 0.12604E+00 rms(prec ) = 0.14963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0783 2.5969 1.8703 1.0261 1.0261 0.9679 0.4486 0.4486 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -77986.09339248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.98729581 PAW double counting = 82154.82090263 -81758.25670208 entropy T*S EENTRO = 0.10014853 eigenvalues EBANDS = -5246.51892473 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00975717 eV energy without entropy = -846.10990570 energy(sigma->0) = -846.04314002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.1500965E-01 (-0.1097030E-02) number of electron 560.0000354 magnetization augmentation part 41.6679632 magnetization Broyden mixing: rms(total) = 0.55563E-01 rms(broyden)= 0.54178E-01 rms(prec ) = 0.66183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0565 2.5878 2.1748 1.0378 1.0378 0.7995 0.7995 0.4153 0.4153 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -77999.09874069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.06938207 PAW double counting = 82035.22943284 -81638.62012366 entropy T*S EENTRO = 0.11626439 eigenvalues EBANDS = -5233.64187762 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99474752 eV energy without entropy = -846.11101191 energy(sigma->0) = -846.03350232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.6324513E-03 (-0.1292227E-02) number of electron 560.0000354 magnetization augmentation part 41.6682135 magnetization Broyden mixing: rms(total) = 0.47091E-01 rms(broyden)= 0.47022E-01 rms(prec ) = 0.56827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0475 2.5655 2.4413 1.0602 1.0602 0.8575 0.8575 0.5947 0.3983 0.3983 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78009.98518931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12599277 PAW double counting = 81916.20056861 -81519.56545826 entropy T*S EENTRO = 0.11999463 eigenvalues EBANDS = -5222.84093865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99411507 eV energy without entropy = -846.11410970 energy(sigma->0) = -846.03411328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.2476199E-02 (-0.4693451E-03) number of electron 560.0000354 magnetization augmentation part 41.6665255 magnetization Broyden mixing: rms(total) = 0.25682E-01 rms(broyden)= 0.25638E-01 rms(prec ) = 0.33303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0943 2.6455 2.5745 1.1417 1.1417 1.1077 1.1077 0.7531 0.4120 0.4120 0.4998 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78018.62064627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17342674 PAW double counting = 81859.05909890 -81462.40889131 entropy T*S EENTRO = 0.12151193 eigenvalues EBANDS = -5214.26705403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99163887 eV energy without entropy = -846.11315080 energy(sigma->0) = -846.03214285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1042386E-02 (-0.2469298E-03) number of electron 560.0000354 magnetization augmentation part 41.6663086 magnetization Broyden mixing: rms(total) = 0.16772E-01 rms(broyden)= 0.16740E-01 rms(prec ) = 0.22171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 2.9717 2.5762 1.9572 1.0775 1.0236 1.0236 0.7724 0.7724 0.4096 0.4096 0.5052 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78032.63578125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.22855949 PAW double counting = 81857.33033949 -81460.66423809 entropy T*S EENTRO = 0.12515661 eigenvalues EBANDS = -5200.32763266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99268125 eV energy without entropy = -846.11783786 energy(sigma->0) = -846.03440012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3093932E-02 (-0.5035638E-03) number of electron 560.0000354 magnetization augmentation part 41.6669865 magnetization Broyden mixing: rms(total) = 0.17447E-01 rms(broyden)= 0.17253E-01 rms(prec ) = 0.21014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 3.4254 2.6000 2.1631 1.0540 1.0540 0.9855 0.9058 0.9058 0.4115 0.4115 0.5037 0.5037 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78043.36600590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26095981 PAW double counting = 81882.03281311 -81485.36262843 entropy T*S EENTRO = 0.12699800 eigenvalues EBANDS = -5189.63882693 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99577519 eV energy without entropy = -846.12277319 energy(sigma->0) = -846.03810785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2837686E-02 (-0.1542799E-03) number of electron 560.0000354 magnetization augmentation part 41.6657807 magnetization Broyden mixing: rms(total) = 0.24687E-01 rms(broyden)= 0.24657E-01 rms(prec ) = 0.28442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 3.6411 2.6277 2.1786 1.1021 1.1021 1.0666 0.9499 0.9499 0.4102 0.4102 0.2413 0.5508 0.5508 0.5003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78049.62721304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28084967 PAW double counting = 81894.38292971 -81497.71468687 entropy T*S EENTRO = 0.12830849 eigenvalues EBANDS = -5183.39971600 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99861287 eV energy without entropy = -846.12692137 energy(sigma->0) = -846.04138237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.1553936E-02 (-0.8987322E-04) number of electron 560.0000354 magnetization augmentation part 41.6653818 magnetization Broyden mixing: rms(total) = 0.63671E-02 rms(broyden)= 0.61011E-02 rms(prec ) = 0.79792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 3.7461 2.6414 2.3406 1.3710 1.0625 1.0625 0.8819 0.8819 0.8119 0.8119 0.4102 0.4102 0.5312 0.5312 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78053.11028029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28704410 PAW double counting = 81903.39816424 -81506.73129685 entropy T*S EENTRO = 0.12991633 eigenvalues EBANDS = -5179.92462948 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00016681 eV energy without entropy = -846.13008314 energy(sigma->0) = -846.04347225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) :-0.1332489E-02 (-0.3627357E-04) number of electron 560.0000354 magnetization augmentation part 41.6650173 magnetization Broyden mixing: rms(total) = 0.40562E-02 rms(broyden)= 0.40311E-02 rms(prec ) = 0.54019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 4.2225 2.5240 2.5240 1.4375 1.0898 1.0898 1.0016 1.0016 0.8439 0.8439 0.4102 0.4102 0.2413 0.5587 0.5587 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78054.36476216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28695747 PAW double counting = 81912.59558702 -81515.93035627 entropy T*S EENTRO = 0.12960637 eigenvalues EBANDS = -5178.66944688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00149930 eV energy without entropy = -846.13110567 energy(sigma->0) = -846.04470142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1475097E-02 (-0.2186207E-04) number of electron 560.0000354 magnetization augmentation part 41.6654413 magnetization Broyden mixing: rms(total) = 0.54196E-02 rms(broyden)= 0.54059E-02 rms(prec ) = 0.65250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 5.2739 2.6379 2.3819 2.0398 1.1574 1.0684 1.0684 0.9044 0.9044 0.8300 0.8300 0.4102 0.4102 0.2413 0.5871 0.5871 0.5177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78057.00775488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29036137 PAW double counting = 81918.41230417 -81521.74553044 entropy T*S EENTRO = 0.13051390 eigenvalues EBANDS = -5176.03378367 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00297440 eV energy without entropy = -846.13348829 energy(sigma->0) = -846.04647903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1000015E-02 (-0.8206009E-05) number of electron 560.0000354 magnetization augmentation part 41.6653435 magnetization Broyden mixing: rms(total) = 0.47884E-02 rms(broyden)= 0.47870E-02 rms(prec ) = 0.56716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 6.3289 2.6157 2.2704 2.2704 1.4384 1.0508 1.0508 1.0387 1.0387 0.8348 0.7853 0.7853 0.4102 0.4102 0.2413 0.5836 0.5836 0.5142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78058.62718090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29261830 PAW double counting = 81918.16990994 -81521.50356067 entropy T*S EENTRO = 0.13106622 eigenvalues EBANDS = -5174.41774245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00397441 eV energy without entropy = -846.13504063 energy(sigma->0) = -846.04766315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2958 total energy-change (2. order) :-0.5245179E-03 (-0.1104822E-04) number of electron 560.0000354 magnetization augmentation part 41.6651085 magnetization Broyden mixing: rms(total) = 0.13398E-02 rms(broyden)= 0.12830E-02 rms(prec ) = 0.15887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 6.5715 2.5621 2.2910 2.2910 1.8698 1.1113 1.1113 1.0575 1.0575 0.8977 0.8977 0.4102 0.4102 0.7339 0.7339 0.2413 0.5789 0.5789 0.5134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78059.68680641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29517753 PAW double counting = 81917.42248790 -81520.75654423 entropy T*S EENTRO = 0.13145121 eigenvalues EBANDS = -5173.36118008 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00449893 eV energy without entropy = -846.13595014 energy(sigma->0) = -846.04831600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.2309536E-03 (-0.6162865E-05) number of electron 560.0000354 magnetization augmentation part 41.6653158 magnetization Broyden mixing: rms(total) = 0.34817E-02 rms(broyden)= 0.34745E-02 rms(prec ) = 0.41802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 7.0406 3.0755 2.5851 2.0508 2.0508 1.1225 1.1225 1.0855 1.0855 0.9977 0.9977 0.7479 0.7479 0.4102 0.4102 0.2413 0.7039 0.5810 0.5810 0.5145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78059.92209204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29342032 PAW double counting = 81917.45317770 -81520.78663467 entropy T*S EENTRO = 0.13190205 eigenvalues EBANDS = -5173.12541840 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00472988 eV energy without entropy = -846.13663193 energy(sigma->0) = -846.04869723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1443443E-03 (-0.7500304E-05) number of electron 560.0000354 magnetization augmentation part 41.6652735 magnetization Broyden mixing: rms(total) = 0.24094E-02 rms(broyden)= 0.23671E-02 rms(prec ) = 0.27169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4183 7.4222 3.1412 2.5789 2.2347 2.2347 1.2340 1.2340 1.1075 1.1075 0.9297 0.9297 0.8179 0.8179 0.4102 0.4102 0.2413 0.6786 0.5689 0.5689 0.5209 0.5946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78059.88590078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29183539 PAW double counting = 81919.97488377 -81523.30899904 entropy T*S EENTRO = 0.13163150 eigenvalues EBANDS = -5173.15924022 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00487423 eV energy without entropy = -846.13650573 energy(sigma->0) = -846.04875139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.3953891E-04 (-0.2462348E-05) number of electron 560.0000354 magnetization augmentation part 41.6652299 magnetization Broyden mixing: rms(total) = 0.21610E-02 rms(broyden)= 0.21593E-02 rms(prec ) = 0.24487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 7.8940 3.3019 2.6046 2.5254 2.5254 1.2863 1.2863 1.0937 1.0937 0.9185 0.9185 0.8983 0.8983 0.4102 0.4102 0.2413 0.6564 0.6564 0.6765 0.5167 0.5887 0.5887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78060.01653181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29297306 PAW double counting = 81920.36511204 -81523.69946546 entropy T*S EENTRO = 0.13186476 eigenvalues EBANDS = -5173.02978150 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00491377 eV energy without entropy = -846.13677852 energy(sigma->0) = -846.04886868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3461122E-04 (-0.1089670E-05) number of electron 560.0000354 magnetization augmentation part 41.6652092 magnetization Broyden mixing: rms(total) = 0.61658E-03 rms(broyden)= 0.60712E-03 rms(prec ) = 0.69354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 8.2375 3.8703 2.6532 2.3298 2.3298 1.3150 1.1641 1.1641 0.9784 0.9784 1.0625 1.0625 1.0046 0.4102 0.4102 0.2413 0.7078 0.7078 0.7586 0.6579 0.5821 0.5821 0.5170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78060.07755863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29339545 PAW double counting = 81918.86421998 -81522.19844645 entropy T*S EENTRO = 0.13220193 eigenvalues EBANDS = -5172.96967581 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00494838 eV energy without entropy = -846.13715031 energy(sigma->0) = -846.04901569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2094 total energy-change (2. order) :-0.1105881E-04 (-0.1379465E-05) number of electron 560.0000354 magnetization augmentation part 41.6651997 magnetization Broyden mixing: rms(total) = 0.12239E-02 rms(broyden)= 0.12148E-02 rms(prec ) = 0.14427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 8.3320 3.9950 2.6492 2.3383 2.3383 1.1717 1.1717 0.9565 0.9565 1.2141 1.1253 1.1253 1.1289 0.4102 0.4102 0.2413 0.7122 0.7122 0.5818 0.5818 0.6470 0.6470 0.5173 0.5834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78060.08413350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29331099 PAW double counting = 81917.95302233 -81521.28721945 entropy T*S EENTRO = 0.13245200 eigenvalues EBANDS = -5172.96330695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00495944 eV energy without entropy = -846.13741144 energy(sigma->0) = -846.04911010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.7797425E-06 (-0.3518783E-06) number of electron 560.0000354 magnetization augmentation part 41.6651997 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.23374416 -Hartree energ DENC = -78060.07091133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29332933 PAW double counting = 81917.94103636 -81521.27525537 entropy T*S EENTRO = 0.13247606 eigenvalues EBANDS = -5172.97655041 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.00496022 eV energy without entropy = -846.13743628 energy(sigma->0) = -846.04911890 -------------------------------------------------------------------------------------------------------- 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 -90.0307 2 -90.0472 3 -90.0999 4 -89.8620 5 -89.9170 6 -90.0429 7 -90.3491 8 -89.9795 9 -90.0027 10 -89.9260 11 -89.8626 12 -90.1885 13 -90.0414 14 -90.0953 15 -90.1601 16 -90.0063 17 -90.9500 18 -89.8659 19 -90.1125 20 -90.0105 21 -90.2348 22 -89.9554 23 -89.9341 24 -90.5500 25 -89.8674 26 -90.2943 27 -90.0215 28 -90.9972 29 -90.6395 30 -90.5252 31 -90.5384 32 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0049602151 eV energy without entropy= -846.1374362764 energy(sigma->0) = -846.04911890 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.984 0.500 2.115 4 0.627 0.982 0.504 2.113 5 0.622 0.993 0.527 2.142 6 0.619 0.975 0.509 2.103 7 0.602 0.912 0.458 1.972 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.991 0.508 2.128 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.974 0.508 2.102 14 0.626 0.995 0.524 2.146 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.473 2.042 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.521 2.133 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.614 0.912 0.437 1.963 25 0.629 0.982 0.501 2.112 26 0.615 0.966 0.503 2.084 27 0.617 0.981 0.519 2.116 28 0.599 0.892 0.432 1.923 29 0.623 0.953 0.471 2.047 30 0.616 0.938 0.462 2.017 31 0.601 0.895 0.436 1.931 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.238 2.971 0.006 4.214 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.236 2.997 0.006 4.238 40 1.235 2.990 0.006 4.230 41 1.235 2.970 0.005 4.210 42 1.234 2.991 0.005 4.230 43 1.236 3.001 0.006 4.243 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.961 0.006 4.203 48 1.238 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.238 2.998 0.006 4.243 52 1.238 2.971 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.232 3.003 0.005 4.240 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.944 0.006 4.192 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 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 3.002 0.005 4.240 70 1.242 2.996 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.237 3.001 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.242 2.936 0.006 4.185 77 1.231 3.006 0.005 4.241 78 1.242 2.967 0.007 4.217 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.960 0.004 4.193 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.949 0.005 4.188 87 1.229 3.008 0.004 4.242 88 1.238 2.959 0.006 4.202 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.242 2.943 0.006 4.191 93 1.230 3.008 0.005 4.243 94 1.235 2.970 0.008 4.214 95 1.225 2.981 0.004 4.210 96 1.245 2.975 0.010 4.230 97 1.244 2.947 0.011 4.202 98 1.246 2.956 0.011 4.212 99 1.244 2.969 0.011 4.223 100 1.243 2.972 0.011 4.225 101 1.244 2.954 0.010 4.208 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.139 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 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.157 0.006 0.000 0.164 116 0.152 0.006 0.000 0.158 117 0.140 0.005 0.000 0.146 -------------------------------------------------- tot 108.08 239.11 16.00 363.19 total amount of memory used by VASP MPI-rank0 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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): 1110.143 User time (sec): 895.238 System time (sec): 214.905 Elapsed time (sec): 1110.675 Maximum memory used (kb): 948356. Average memory used (kb): N/A Minor page faults: 314169 Major page faults: 0 Voluntary context switches: 25510