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 03:08:34 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 1.65 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 1.64 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 99 1.62 51 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 0.840 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 1.57 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 0.811 0.655 0.652- 92 1.65 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 1.63 70 1.63 62 1.67 47 1.67 30 0.543 0.222 0.653- 95 1.62 78 1.64 96 1.66 76 1.71 31 0.590 0.509 0.719- 100 1.64 95 1.67 101 1.67 92 1.69 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 0.377 0.689 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 0.927 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 0.098 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 1.65 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 0.578 0.660- 24 1.65 31 1.69 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.677- 117 1.01 10 1.66 95 0.556 0.350 0.697- 30 1.62 31 1.67 96 0.542 0.272 0.585- 110 0.99 30 1.66 97 0.831 0.781 0.699- 112 0.97 24 1.65 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 0.467 0.764- 115 0.96 31 1.64 101 0.493 0.592 0.767- 116 0.98 31 1.67 102 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 0.521 0.587 0.807- 101 0.98 117 0.371 0.667 0.712- 94 1.01 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 0.303419730 0.088729220 0.608940590 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342951080 0.350675780 0.538175520 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.319802700 0.597569900 0.615718820 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341914520 0.839597060 0.539056370 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.813030300 0.121977390 0.616810250 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833778630 0.353472960 0.536159860 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.810902890 0.654706810 0.652376540 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836918440 0.856166530 0.545082050 0.964313750 0.387878800 0.650794890 0.543228010 0.221929560 0.652663400 0.590004550 0.508605180 0.719277920 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.304063900 0.188400390 0.552613160 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356525080 0.442675620 0.596595740 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194610210 0.406776770 0.514127830 0.262802610 0.072679470 0.356440280 0.150916570 0.072846580 0.637228040 0.009476160 0.147120430 0.336272340 0.896398390 0.231019610 0.658077050 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.376544940 0.688612000 0.562753800 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373776670 0.943570720 0.591705560 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.183114120 0.865774910 0.519645670 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.927468220 0.541518600 0.678372280 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782959640 0.200153980 0.555919390 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918380780 0.429235070 0.586057200 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701953740 0.436608500 0.514429190 0.754273190 0.099930330 0.359976310 0.667026290 0.098160430 0.651344540 0.503729170 0.188385610 0.338070050 0.394293750 0.148052630 0.662747120 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.830285030 0.717937840 0.586217950 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885918940 0.978684450 0.593527390 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689337560 0.907798360 0.519175120 0.771688900 0.624455430 0.359925960 0.661093220 0.578286560 0.660398580 0.515654500 0.683876040 0.334365410 0.402322250 0.616091390 0.676991210 0.556179310 0.349575810 0.696890830 0.542265770 0.272067190 0.584753650 0.830712190 0.780584200 0.699060740 0.121089370 0.365682410 0.672651060 0.162530420 0.647709320 0.624658360 0.712358090 0.466593610 0.764104820 0.492995390 0.592056150 0.767011760 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 0.614388650 0.229536400 0.561105510 0.081269280 0.015845710 0.618797930 0.768729470 0.858449730 0.695097040 0.147670620 0.268640310 0.673993030 0.113346480 0.615085350 0.658156540 0.794019370 0.520133000 0.768304220 0.520556890 0.586768980 0.807086030 0.371464930 0.667369450 0.712312290 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 0.30341973 0.08872922 0.60894059 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34295108 0.35067578 0.53817552 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31980270 0.59756990 0.61571882 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34191452 0.83959706 0.53905637 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81303030 0.12197739 0.61681025 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83377863 0.35347296 0.53615986 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81090289 0.65470681 0.65237654 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83691844 0.85616653 0.54508205 0.96431375 0.38787880 0.65079489 0.54322801 0.22192956 0.65266340 0.59000455 0.50860518 0.71927792 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30406390 0.18840039 0.55261316 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35652508 0.44267562 0.59659574 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19461021 0.40677677 0.51412783 0.26280261 0.07267947 0.35644028 0.15091657 0.07284658 0.63722804 0.00947616 0.14712043 0.33627234 0.89639839 0.23101961 0.65807705 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37654494 0.68861200 0.56275380 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37377667 0.94357072 0.59170556 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18311412 0.86577491 0.51964567 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92746822 0.54151860 0.67837228 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78295964 0.20015398 0.55591939 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91838078 0.42923507 0.58605720 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70195374 0.43660850 0.51442919 0.75427319 0.09993033 0.35997631 0.66702629 0.09816043 0.65134454 0.50372917 0.18838561 0.33807005 0.39429375 0.14805263 0.66274712 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.83028503 0.71793784 0.58621795 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88591894 0.97868445 0.59352739 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68933756 0.90779836 0.51917512 0.77168890 0.62445543 0.35992596 0.66109322 0.57828656 0.66039858 0.51565450 0.68387604 0.33436541 0.40232225 0.61609139 0.67699121 0.55617931 0.34957581 0.69689083 0.54226577 0.27206719 0.58475365 0.83071219 0.78058420 0.69906074 0.12108937 0.36568241 0.67265106 0.16253042 0.64770932 0.62465836 0.71235809 0.46659361 0.76410482 0.49299539 0.59205615 0.76701176 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 0.61438865 0.22953640 0.56110551 0.08126928 0.01584571 0.61879793 0.76872947 0.85844973 0.69509704 0.14767062 0.26864031 0.67399303 0.11334648 0.61508535 0.65815654 0.79401937 0.52013300 0.76830422 0.52055689 0.58676898 0.80708603 0.37146493 0.66736945 0.71231229 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95661894 0.86460591 14.26606528 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.34182507 3.41709702 12.60820387 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.11625985 5.82291233 14.42486348 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.33172450 8.18130242 12.62884014 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92242741 1.18858672 14.45043316 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12460578 3.44435363 12.56098163 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.90169725 6.37967266 15.28366882 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15520109 8.34276064 12.77000784 9.39658176 3.77961515 15.24661443 5.29338756 2.16255265 15.29038928 5.74919314 4.95601163 16.85101294 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96289594 1.83583369 12.94644428 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.47409447 4.31357290 13.97685409 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89634416 3.96376302 12.04482228 2.56083273 0.70821201 8.35056882 1.47057935 0.70984039 14.92877461 0.09233874 1.43358855 7.87808077 8.73479276 2.25112901 15.41721854 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.66917439 6.71005568 13.18401595 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64219948 9.19445504 13.86228851 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78432258 8.43638777 12.17409247 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.03754713 5.27673052 15.89268870 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62940928 1.95036443 13.02390157 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94899620 4.18260388 13.72996054 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84006187 4.25445294 12.05188245 7.34987933 0.97375311 8.43340980 6.49971762 0.95650664 15.25949145 4.90849823 1.83568967 7.92019695 3.84212447 1.44267220 15.52662745 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.09056302 6.99581605 13.73372654 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63267765 9.53661446 13.90496976 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71712577 8.84587772 12.16306858 7.51958358 6.08489354 8.43223021 6.44190389 5.63500929 15.47160660 5.02470246 6.66390697 7.83340583 3.92035675 6.00339165 15.86033343 5.41958917 3.40637856 16.32653536 5.28401119 2.65110976 13.69942139 8.09472541 7.60626223 16.37737132 1.17993357 3.56332642 15.75865379 1.58374842 6.31148688 14.63429617 6.94144518 4.54663745 17.90120321 4.80390484 5.76918458 17.96930607 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 5.98679961 2.23667613 13.14540033 0.79191387 0.15440567 14.49699989 7.49074595 8.36500887 16.28451102 1.43894978 2.61771715 15.79009303 1.10448437 5.99358848 15.41908081 7.73717883 5.06834239 17.99958541 5.07247291 5.71766471 18.90815324 3.61967315 6.50306148 16.68782439 -------------------------------------------------------------------------------------------------------- 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) : 0.4233472E+04 (-0.2385677E+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 = 46038.02745001 -Hartree energ DENC = -76153.33244489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67362412 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00555699 eigenvalues EBANDS = -1923.95078217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.47220648 eV energy without entropy = 4233.47776347 energy(sigma->0) = 4233.47405881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4658662E+04 (-0.4560939E+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 = 46038.02745001 -Hartree energ DENC = -76153.33244489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67362412 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01665907 eigenvalues EBANDS = -6582.63493757 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.18973286 eV energy without entropy = -425.20639193 energy(sigma->0) = -425.19528589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5169715E+03 (-0.5146983E+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 = 46038.02745001 -Hartree energ DENC = -76153.33244489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67362412 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08200407 eigenvalues EBANDS = -7099.67176226 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.16121256 eV energy without entropy = -942.24321663 energy(sigma->0) = -942.18854725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1242338E+02 (-0.1237627E+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 = 46038.02745001 -Hartree energ DENC = -76153.33244489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67362412 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08772750 eigenvalues EBANDS = -7112.10086643 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.58459329 eV energy without entropy = -954.67232079 energy(sigma->0) = -954.61383579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4051207E+00 (-0.4045674E+00) number of electron 560.0000420 magnetization augmentation part 51.8810793 magnetization Broyden mixing: rms(total) = 0.81018E+01 rms(broyden)= 0.80962E+01 rms(prec ) = 0.84145E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -76153.33244489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67362412 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08653907 eigenvalues EBANDS = -7112.50479871 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.98971400 eV energy without entropy = -955.07625307 energy(sigma->0) = -955.01856036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079908E+03 (-0.4705544E+02) number of electron 560.0000356 magnetization augmentation part 42.2368927 magnetization Broyden mixing: rms(total) = 0.37494E+01 rms(broyden)= 0.37470E+01 rms(prec ) = 0.37830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1313 1.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -77477.74981794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.42096794 PAW double counting = 45774.48070993 -45377.80222949 entropy T*S EENTRO = 0.11580756 eigenvalues EBANDS = -5740.20895383 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99889483 eV energy without entropy = -847.11470239 energy(sigma->0) = -847.03749735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4866265E+00 (-0.1515264E+01) number of electron 560.0000356 magnetization augmentation part 41.5531473 magnetization Broyden mixing: rms(total) = 0.14629E+01 rms(broyden)= 0.14627E+01 rms(prec ) = 0.14915E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 1.2783 1.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -77693.92065764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.44409027 PAW double counting = 65185.47399004 -64788.45769868 entropy T*S EENTRO = 0.01518238 eigenvalues EBANDS = -5534.81179573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51226837 eV energy without entropy = -846.52745075 energy(sigma->0) = -846.51732916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3531281E+00 (-0.1087355E+00) number of electron 560.0000357 magnetization augmentation part 41.7625047 magnetization Broyden mixing: rms(total) = 0.59668E+00 rms(broyden)= 0.59666E+00 rms(prec ) = 0.61491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 1.0895 1.0895 2.4997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -77800.36399778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.42431716 PAW double counting = 75227.99841245 -74830.99826429 entropy T*S EENTRO = 0.01225217 eigenvalues EBANDS = -5431.97648103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15914032 eV energy without entropy = -846.17139249 energy(sigma->0) = -846.16322437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.7792581E-01 (-0.4834421E-01) number of electron 560.0000356 magnetization augmentation part 41.6941826 magnetization Broyden mixing: rms(total) = 0.96578E-01 rms(broyden)= 0.96525E-01 rms(prec ) = 0.10954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.5043 1.3093 1.0247 1.0247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -77935.69589247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.27246725 PAW double counting = 82959.04393259 -82562.60186561 entropy T*S EENTRO = 0.01760305 eigenvalues EBANDS = -5301.86208031 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08121450 eV energy without entropy = -846.09881756 energy(sigma->0) = -846.08708219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.8401297E-02 (-0.6616269E-02) number of electron 560.0000357 magnetization augmentation part 41.6565648 magnetization Broyden mixing: rms(total) = 0.62370E-01 rms(broyden)= 0.62338E-01 rms(prec ) = 0.74605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 2.5551 1.6096 0.9845 0.9845 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -77961.74301592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.76551213 PAW double counting = 82503.03868502 -82106.57603309 entropy T*S EENTRO = 0.02026682 eigenvalues EBANDS = -5276.32284917 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07281321 eV energy without entropy = -846.09308003 energy(sigma->0) = -846.07956881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1107840E-01 (-0.1211693E-02) number of electron 560.0000357 magnetization augmentation part 41.6665122 magnetization Broyden mixing: rms(total) = 0.39636E-01 rms(broyden)= 0.39566E-01 rms(prec ) = 0.53964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 2.5410 1.8534 1.0132 1.0132 0.9151 0.9151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -77982.15017455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.97129482 PAW double counting = 82262.52705110 -81865.97103061 entropy T*S EENTRO = 0.02747244 eigenvalues EBANDS = -5256.21096900 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06173480 eV energy without entropy = -846.08920724 energy(sigma->0) = -846.07089228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4110 total energy-change (2. order) : 0.8427316E-02 (-0.1057887E-02) number of electron 560.0000356 magnetization augmentation part 41.6649821 magnetization Broyden mixing: rms(total) = 0.40534E-01 rms(broyden)= 0.40346E-01 rms(prec ) = 0.49982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 2.5017 2.2895 1.0050 1.0050 1.0276 1.0276 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -77996.54344364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.06319426 PAW double counting = 82093.29471153 -81696.71081528 entropy T*S EENTRO = 0.03586662 eigenvalues EBANDS = -5241.93744198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05330749 eV energy without entropy = -846.08917411 energy(sigma->0) = -846.06526303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.4616422E-02 (-0.5703326E-03) number of electron 560.0000356 magnetization augmentation part 41.6659270 magnetization Broyden mixing: rms(total) = 0.27359E-01 rms(broyden)= 0.27352E-01 rms(prec ) = 0.35819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 2.5829 2.4054 1.1251 1.1251 0.9269 0.9269 0.6272 0.6272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78010.22350883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14690661 PAW double counting = 81931.48213082 -81534.85825489 entropy T*S EENTRO = 0.03849473 eigenvalues EBANDS = -5228.37908051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04869107 eV energy without entropy = -846.08718580 energy(sigma->0) = -846.06152264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.1895253E-02 (-0.5094954E-03) number of electron 560.0000357 magnetization augmentation part 41.6683673 magnetization Broyden mixing: rms(total) = 0.19623E-01 rms(broyden)= 0.19476E-01 rms(prec ) = 0.28346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 2.5410 2.5410 1.1195 1.1195 0.9641 0.9641 0.7009 0.7009 0.6229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78022.29323888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.20719450 PAW double counting = 81903.62676222 -81506.97899846 entropy T*S EENTRO = 0.04477747 eigenvalues EBANDS = -5216.39791367 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04679581 eV energy without entropy = -846.09157328 energy(sigma->0) = -846.06172164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) : 0.1800550E-02 (-0.1890737E-03) number of electron 560.0000356 magnetization augmentation part 41.6658702 magnetization Broyden mixing: rms(total) = 0.26952E-01 rms(broyden)= 0.26798E-01 rms(prec ) = 0.37847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 2.9520 2.5135 1.3680 1.0040 1.0040 1.0791 0.9742 0.6105 0.6105 0.5730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78027.75848877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23025695 PAW double counting = 81908.88490969 -81512.23480966 entropy T*S EENTRO = 0.06172761 eigenvalues EBANDS = -5210.97321209 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04499526 eV energy without entropy = -846.10672287 energy(sigma->0) = -846.06557113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) :-0.5308067E-02 (-0.7954162E-04) number of electron 560.0000355 magnetization augmentation part 41.6662800 magnetization Broyden mixing: rms(total) = 0.55792E-01 rms(broyden)= 0.55580E-01 rms(prec ) = 0.64310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 2.7180 2.5149 0.5944 1.3347 1.0651 1.0651 1.1215 0.8810 0.8810 0.4573 0.4573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78035.75144019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27281216 PAW double counting = 81876.14204904 -81479.48106594 entropy T*S EENTRO = 0.04624257 eigenvalues EBANDS = -5203.02352198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05030333 eV energy without entropy = -846.09654590 energy(sigma->0) = -846.06571752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.2445885E-02 (-0.1351971E-03) number of electron 560.0000356 magnetization augmentation part 41.6659895 magnetization Broyden mixing: rms(total) = 0.19632E-01 rms(broyden)= 0.19439E-01 rms(prec ) = 0.24957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 3.0110 2.6187 0.6654 1.8648 1.1409 1.1409 1.1402 0.8372 0.8372 0.7482 0.4780 0.4780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78035.86357239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27106228 PAW double counting = 81907.43798424 -81510.78313446 entropy T*S EENTRO = 0.04356572 eigenvalues EBANDS = -5202.89838383 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04785745 eV energy without entropy = -846.09142317 energy(sigma->0) = -846.06237935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.5028003E-02 (-0.1815523E-03) number of electron 560.0000356 magnetization augmentation part 41.6639129 magnetization Broyden mixing: rms(total) = 0.20499E-01 rms(broyden)= 0.20488E-01 rms(prec ) = 0.24718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 3.4574 2.5682 1.6788 1.6788 0.6850 1.1013 1.1013 0.9625 0.9625 0.8383 0.5726 0.4905 0.4905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78047.81556714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31278670 PAW double counting = 81937.19590547 -81540.53918156 entropy T*S EENTRO = 0.03954904 eigenvalues EBANDS = -5190.99099895 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05288545 eV energy without entropy = -846.09243449 energy(sigma->0) = -846.06606846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) :-0.2433153E-02 (-0.8121262E-04) number of electron 560.0000357 magnetization augmentation part 41.6649448 magnetization Broyden mixing: rms(total) = 0.78529E-02 rms(broyden)= 0.76921E-02 rms(prec ) = 0.99110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 4.1321 2.5532 2.1063 2.1063 0.6898 1.0964 1.0964 0.9749 0.9749 0.8357 0.8357 0.7482 0.4794 0.4794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78052.25797741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31877705 PAW double counting = 81947.35518774 -81550.69689495 entropy T*S EENTRO = 0.03491481 eigenvalues EBANDS = -5186.55394684 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05531860 eV energy without entropy = -846.09023341 energy(sigma->0) = -846.06695687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3975 total energy-change (2. order) :-0.3471348E-02 (-0.2794824E-04) number of electron 560.0000357 magnetization augmentation part 41.6651293 magnetization Broyden mixing: rms(total) = 0.90860E-02 rms(broyden)= 0.89802E-02 rms(prec ) = 0.10143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 5.1643 2.7293 2.3355 2.3355 0.6909 1.1386 1.1386 0.9415 0.9415 0.9972 0.9972 0.9043 0.6683 0.4781 0.4781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78056.25149907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31975597 PAW double counting = 81957.20912099 -81560.55234292 entropy T*S EENTRO = 0.03068022 eigenvalues EBANDS = -5182.55912614 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05878995 eV energy without entropy = -846.08947016 energy(sigma->0) = -846.06901669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) :-0.1987221E-02 (-0.8095144E-04) number of electron 560.0000357 magnetization augmentation part 41.6647448 magnetization Broyden mixing: rms(total) = 0.81583E-02 rms(broyden)= 0.81491E-02 rms(prec ) = 0.90673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 5.3189 2.8482 2.4295 2.4295 0.6911 1.1864 1.1864 1.0316 1.0316 0.9346 0.9346 0.7504 0.7504 0.4798 0.4798 0.5353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78058.66713807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32005668 PAW double counting = 81961.51825256 -81564.86347972 entropy T*S EENTRO = 0.02867616 eigenvalues EBANDS = -5180.14176579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06077717 eV energy without entropy = -846.08945333 energy(sigma->0) = -846.07033589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) :-0.7900639E-03 (-0.6605859E-04) number of electron 560.0000357 magnetization augmentation part 41.6647664 magnetization Broyden mixing: rms(total) = 0.91572E-02 rms(broyden)= 0.91540E-02 rms(prec ) = 0.10225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 5.3729 2.9839 2.3391 2.3391 0.6912 1.2107 1.2107 1.0365 1.0365 0.9503 0.9503 0.7219 0.7219 0.4781 0.4781 0.6493 0.6493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78059.05172945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31880507 PAW double counting = 81956.95552178 -81560.30117580 entropy T*S EENTRO = 0.02771139 eigenvalues EBANDS = -5179.75532122 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06156723 eV energy without entropy = -846.08927862 energy(sigma->0) = -846.07080436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2183254E-03 (-0.4052011E-04) number of electron 560.0000357 magnetization augmentation part 41.6649251 magnetization Broyden mixing: rms(total) = 0.10296E-01 rms(broyden)= 0.10295E-01 rms(prec ) = 0.11398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 5.5216 2.6554 2.5322 2.5322 0.6909 1.1582 1.1582 1.1087 0.8446 0.8446 0.9457 0.9457 0.8839 0.8839 0.6920 0.4790 0.4790 0.5312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78059.21053411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31872772 PAW double counting = 81958.38780128 -81561.73390405 entropy T*S EENTRO = 0.02744865 eigenvalues EBANDS = -5179.59594606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06178556 eV energy without entropy = -846.08923421 energy(sigma->0) = -846.07093511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.6907721E-06 (-0.7694426E-05) number of electron 560.0000357 magnetization augmentation part 41.6649251 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.02745001 -Hartree energ DENC = -78059.49398699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32014291 PAW double counting = 81957.24548885 -81560.59059630 entropy T*S EENTRO = 0.02758023 eigenvalues EBANDS = -5179.31503595 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06178625 eV energy without entropy = -846.08936648 energy(sigma->0) = -846.07097966 -------------------------------------------------------------------------------------------------------- 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 -90.1021 2 -90.1802 3 -89.9026 4 -90.0012 5 -89.8161 6 -90.1872 7 -90.1587 8 -90.0054 9 -90.1309 10 -89.7925 11 -89.9804 12 -90.1824 13 -90.1765 14 -90.0025 15 -90.2488 16 -90.1608 17 -90.8459 18 -90.0148 19 -90.1050 20 -90.1577 21 -90.1559 22 -90.0504 23 -90.0628 24 -90.4669 25 -89.9976 26 -90.3136 27 -90.1562 28 -90.9611 29 -90.5208 30 -90.3798 31 -90.3069 32 -75.5382 33 -76.0692 34 -76.0755 35 -75.6479 36 -76.5456 37 -75.8653 38 -76.0728 39 -75.6606 40 -76.0733 41 -75.9113 42 -76.0775 43 -75.3855 44 -76.0290 45 -76.0247 46 -76.0401 47 -76.4135 48 -75.5606 49 -75.7638 50 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1.06302 8.73520 3.43736 0.000807 -0.001253 0.104044 0.81718 8.54004 10.86348 0.323667 -0.134873 0.042918 3.46113 8.49872 5.35635 -0.011185 -0.035766 0.059634 3.33172 8.18130 12.62884 -0.060583 0.415758 -0.102589 6.04509 1.69179 9.06343 0.017772 -0.026008 -0.067397 8.42924 0.96791 7.22369 0.080819 -0.016047 0.045369 7.92243 1.18859 14.45043 -0.211588 0.047683 0.109766 5.77098 3.59982 3.48316 0.046730 -0.015029 0.133415 5.80366 4.14238 10.80307 -0.347720 0.774687 -0.153346 8.20936 3.39079 5.37960 0.030549 0.029107 0.063536 8.12461 3.44435 12.56098 0.119488 -0.021033 -0.005681 6.11699 6.61877 9.02632 -0.064297 -0.057460 0.234906 8.49158 5.89577 7.15046 0.061184 0.037399 0.158834 7.90170 6.37967 15.28367 0.005858 0.223453 0.158808 5.84218 8.47711 3.46119 0.040029 0.003333 0.139999 5.70641 9.01642 10.85556 0.353962 -0.646249 0.641382 8.30775 8.28976 5.30811 0.000279 0.006086 0.042382 8.15520 8.34276 12.77001 -0.009837 -0.092253 0.097410 9.39658 3.77962 15.24661 0.047960 0.001662 -0.026241 5.29339 2.16255 15.29039 -0.140706 0.028402 -0.154035 5.74919 4.95601 16.85101 0.205418 -0.502229 -0.908868 0.65333 0.17188 2.42458 -0.005731 -0.001260 -0.022227 0.74994 0.30361 10.27605 -0.121318 0.010080 -0.115166 2.89341 2.36961 6.29161 0.001544 0.045572 -0.038461 2.96290 1.83583 12.94644 0.000747 0.133710 0.104639 1.46045 2.64167 2.52413 0.010853 0.027260 -0.040564 1.47769 2.71859 9.72552 -0.037789 -0.192571 -0.162577 4.03057 4.79419 6.27937 0.017782 -0.109377 -0.077174 3.47409 4.31357 13.97685 -0.007988 -0.211638 -0.124883 4.48867 3.03385 4.31613 0.056336 -0.015818 -0.061070 4.32554 3.67707 11.26406 -0.483892 -0.604207 1.488764 2.12600 4.26732 4.55778 -0.070854 0.021858 -0.053694 1.89634 3.96376 12.04482 0.024158 0.057547 0.023924 2.56083 0.70821 8.35057 0.060220 -0.009510 -0.090016 1.47058 0.70984 14.92877 0.037790 -0.011596 -0.009005 0.09234 1.43359 7.87808 -0.069995 0.013003 -0.103083 8.73479 2.25113 15.41722 -0.035885 -0.001256 0.034131 0.45069 5.09392 2.57366 -0.002565 0.007381 -0.020191 0.64666 5.15975 10.10701 -0.241052 0.180574 -0.471102 2.96019 7.25541 6.28748 -0.015327 0.084267 -0.080081 3.66917 6.71006 13.18402 0.111078 0.063009 -0.288342 1.57142 7.45479 2.50207 0.007627 -0.017478 -0.036135 1.35941 7.60751 9.65855 -0.027295 0.093820 -0.024543 4.06550 9.69238 6.28906 0.020074 -0.067377 -0.051933 3.64220 9.19446 13.86229 -0.037363 -0.046763 -0.032319 4.59993 7.91068 4.35144 0.047684 0.006186 -0.045528 4.24174 8.50351 11.33393 0.339819 0.082555 -0.334181 2.23129 9.13437 4.50555 -0.056495 0.022164 -0.048406 1.78432 8.43639 12.17409 -0.017616 -0.057044 -0.019436 2.65578 5.64968 8.40041 0.085627 0.029429 -0.135508 0.23574 6.28246 7.66394 -0.045446 0.059646 -0.139795 9.03755 5.27673 15.89269 -0.442431 0.007967 -0.038955 5.39286 9.64919 2.45196 0.011673 -0.006968 -0.036058 5.56414 0.80571 10.34677 0.094577 -0.045026 0.181276 7.92117 1.92295 6.01240 -0.028995 0.058696 -0.030616 7.62941 1.95036 13.02390 -0.011794 0.060159 -0.008938 6.29447 2.33133 2.54012 -0.010762 0.010009 -0.037431 6.37552 3.18754 9.61375 0.083071 -0.094205 0.102720 8.52188 4.35878 6.64657 -0.012432 -0.123384 -0.109002 8.94900 4.18260 13.72996 -0.083291 0.004590 -0.008309 9.45771 3.23266 4.35854 0.090319 -0.018581 -0.070916 9.17844 3.20512 11.41567 1.148642 -0.300197 -1.812705 6.93539 3.97313 4.56129 -0.081259 0.016827 -0.059083 6.84006 4.25445 12.05188 0.003441 0.047146 0.047342 7.34988 0.97375 8.43341 -0.055431 0.014630 0.005237 6.49972 0.95651 15.25949 -0.177742 0.574366 0.164362 4.90850 1.83569 7.92020 0.031420 0.002427 0.007089 3.84212 1.44267 15.52663 0.206420 0.200742 0.043517 5.35614 4.78866 2.48025 -0.005220 0.018085 -0.061233 5.68422 5.66589 10.26642 -0.164560 0.106007 -0.391699 8.00619 6.80270 5.89388 -0.032671 0.070939 -0.067890 8.09056 6.99582 13.73373 -0.237567 -0.110453 0.216511 6.33458 7.19421 2.52223 0.008902 0.000610 -0.039874 6.27448 8.11851 9.63065 -0.004050 0.081616 -0.131615 8.62408 9.22829 6.60010 0.006815 -0.064365 -0.058472 8.63268 9.53661 13.90497 -0.054781 -0.049621 -0.003141 9.55504 8.15649 4.28762 0.095913 -0.015911 -0.056712 9.08290 8.09782 11.38952 -0.749081 0.281689 1.749840 7.03777 8.88650 4.49301 -0.095528 0.044900 -0.076557 6.71713 8.84588 12.16307 0.007707 -0.001932 0.041342 7.51958 6.08489 8.43223 0.006032 -0.016223 -0.078511 6.44190 5.63501 15.47161 0.369453 0.516552 0.373737 5.02470 6.66391 7.83341 -0.034783 0.015240 -0.115912 3.92036 6.00339 15.86033 -0.258814 0.384080 0.673415 5.41959 3.40638 16.32654 -0.474799 -0.263224 -0.084789 5.28401 2.65111 13.69942 0.034486 0.109927 0.213107 8.09473 7.60626 16.37737 -0.112582 -0.121332 -0.116370 1.17993 3.56333 15.75865 -0.024328 0.031265 0.009481 1.58375 6.31149 14.63430 -0.182760 0.149877 -0.046339 6.94145 4.54664 17.90120 0.563773 -0.556718 0.561918 4.80390 5.76918 17.96931 -0.442897 0.139686 0.250533 0.96103 1.11568 2.52083 0.000204 -0.023818 -0.002359 1.90207 2.92574 1.70741 0.005583 -0.017694 0.016990 0.89076 5.98822 2.57460 0.005060 -0.002220 0.005267 2.00258 7.70348 1.66802 -0.002439 -0.010930 0.033883 5.72800 0.84158 2.53904 0.003798 -0.017583 -0.016682 6.67070 2.59686 1.68494 0.003667 -0.012688 0.019116 5.73064 5.71084 2.54542 0.013399 0.010002 0.005039 6.72419 7.44694 1.66909 0.009006 -0.016514 0.028647 5.98680 2.23668 13.14540 -0.130522 0.005511 0.154419 0.79191 0.15441 14.49700 -0.016297 -0.002061 -0.005288 7.49075 8.36501 16.28451 0.060511 -0.048127 0.013402 1.43895 2.61772 15.79009 -0.005459 0.023716 -0.027395 1.10448 5.99359 15.41908 -0.173108 -0.011744 0.086665 7.73718 5.06834 17.99959 0.555144 0.412955 -0.014616 5.07247 5.71766 18.90815 0.252023 -0.204867 -0.493753 3.61967 6.50306 16.68782 0.333212 -0.838230 -1.421412 ----------------------------------------------------------------------------------- total drift: -0.015486 0.006870 0.061352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0617862497 eV energy without entropy= -846.0893664827 energy(sigma->0) = -846.07097966 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.983 0.500 2.113 4 0.627 0.982 0.503 2.113 5 0.622 0.992 0.527 2.141 6 0.619 0.975 0.509 2.103 7 0.603 0.913 0.459 1.974 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.991 0.508 2.129 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 0.627 0.996 0.525 2.148 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.472 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.520 2.132 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.988 0.524 2.133 24 0.615 0.914 0.438 1.967 25 0.629 0.982 0.500 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.980 0.518 2.116 28 0.599 0.890 0.431 1.921 29 0.623 0.953 0.471 2.047 30 0.617 0.940 0.463 2.019 31 0.602 0.903 0.444 1.950 32 1.239 2.974 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 2.975 0.006 4.216 36 1.238 2.973 0.010 4.221 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 2.996 0.006 4.239 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 3.004 0.006 4.245 44 1.235 2.991 0.006 4.232 45 1.239 2.969 0.010 4.218 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 2.998 0.006 4.242 52 1.238 2.972 0.010 4.220 53 1.233 3.003 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 2.991 0.006 4.232 57 1.232 3.003 0.005 4.241 58 1.234 2.993 0.005 4.232 59 1.233 2.993 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 2.943 0.006 4.191 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 3.002 0.005 4.240 70 1.242 2.996 0.007 4.245 71 1.230 3.006 0.005 4.241 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.234 74 1.237 3.000 0.006 4.244 75 1.232 3.005 0.005 4.242 76 1.242 2.936 0.006 4.184 77 1.231 3.005 0.005 4.241 78 1.242 2.967 0.007 4.216 79 1.239 2.974 0.009 4.222 80 1.234 3.001 0.006 4.240 81 1.235 2.995 0.006 4.235 82 1.228 2.960 0.004 4.192 83 1.238 2.973 0.010 4.221 84 1.233 2.999 0.006 4.238 85 1.232 2.999 0.005 4.237 86 1.234 2.948 0.005 4.187 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 3.008 0.005 4.244 92 1.242 2.949 0.006 4.197 93 1.231 3.007 0.005 4.243 94 1.236 2.963 0.008 4.207 95 1.225 2.985 0.004 4.214 96 1.244 2.976 0.010 4.230 97 1.245 2.947 0.011 4.202 98 1.245 2.956 0.011 4.212 99 1.244 2.968 0.011 4.223 100 1.242 2.973 0.011 4.225 101 1.244 2.948 0.010 4.202 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 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 0.137 0.005 0.000 0.142 -------------------------------------------------- tot 108.08 239.12 16.01 363.21 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): 1063.359 User time (sec): 861.433 System time (sec): 201.926 Elapsed time (sec): 1064.019 Maximum memory used (kb): 944536. Average memory used (kb): N/A Minor page faults: 327672 Major page faults: 0 Voluntary context switches: 22817