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 05:11:01 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 1.64 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 1.61 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 0.350 0.538- 39 1.64 43 1.64 35 1.65 41 1.68 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.320 0.597 0.616- 39 1.62 99 1.63 51 1.64 94 1.65 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 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.67 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.810 0.655 0.653- 92 1.63 97 1.64 82 1.67 62 1.69 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.542 0.224 0.653- 95 1.61 78 1.62 96 1.65 76 1.69 31 0.591 0.506 0.718- 95 1.64 92 1.65 100 1.68 101 1.72 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.304 0.189 0.553- 3 1.64 7 1.65 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.357 0.442 0.596- 10 1.62 7 1.64 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.68 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.195 0.407 0.514- 5 1.61 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 1.64 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 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 0.562- 14 1.62 10 1.64 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- 14 1.62 3 1.62 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.865 0.520- 14 1.63 12 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.925 0.541 0.678- 29 1.67 24 1.69 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 1.65 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 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.102 0.652- 17 1.65 30 1.69 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.149 0.663- 30 1.62 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 0.829 0.717 0.587- 28 1.66 24 1.67 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.979 0.594- 17 1.67 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 0.582 0.662- 24 1.63 31 1.65 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.403 0.616 0.677- 117 0.95 10 1.65 95 0.552 0.351 0.697- 30 1.61 31 1.64 96 0.542 0.272 0.585- 110 0.99 30 1.65 97 0.830 0.780 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.162 0.648 0.625- 114 0.98 10 1.63 100 0.713 0.466 0.766- 115 0.97 31 1.68 101 0.491 0.591 0.767- 116 0.95 31 1.72 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.614 0.229 0.561- 96 0.99 111 0.081 0.016 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.113 0.615 0.658- 99 0.98 115 0.794 0.523 0.768- 100 0.97 116 0.520 0.588 0.805- 101 0.95 117 0.373 0.662 0.710- 94 0.95 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 0.304108640 0.089152800 0.609199880 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.343323710 0.350179590 0.537743130 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.319901820 0.596936900 0.616024950 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341740100 0.841130040 0.538776210 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.811912070 0.122211840 0.617041240 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.834197200 0.353491390 0.536133070 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.809703990 0.655455920 0.652739520 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836802520 0.855571790 0.545253290 0.964385420 0.387996850 0.650786760 0.542398500 0.223605580 0.652624190 0.591429770 0.506448610 0.717822130 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303814150 0.189229060 0.552794250 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356581050 0.441640440 0.596393080 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194794950 0.407061280 0.514249790 0.262802610 0.072679470 0.356440280 0.151126850 0.072696460 0.637178950 0.009476160 0.147120430 0.336272340 0.896249830 0.231038520 0.658192230 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.377147610 0.689268960 0.562462380 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373623770 0.943702280 0.591668170 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.183092710 0.865371570 0.519636710 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.924579420 0.541200600 0.678375400 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782954420 0.200438720 0.555952880 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918226560 0.429238430 0.586059070 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702095680 0.436794290 0.514553830 0.754273190 0.099930330 0.359976310 0.665798820 0.101733550 0.651762990 0.503729170 0.188385610 0.338070050 0.395282510 0.148995970 0.662784820 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.829290550 0.717207810 0.586738530 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885586200 0.978638410 0.593597070 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689442050 0.907773830 0.519299560 0.771688900 0.624455430 0.359925960 0.661279220 0.582096190 0.661773680 0.515654500 0.683876040 0.334365410 0.403381860 0.615502370 0.676943200 0.551763130 0.350557040 0.696572130 0.542079720 0.272365370 0.585010290 0.830225980 0.779998450 0.698857550 0.120967160 0.365871000 0.672679770 0.161717440 0.648273560 0.624835780 0.713313640 0.466206890 0.765574770 0.491488630 0.590871030 0.766793760 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 0.613720590 0.229354340 0.561333260 0.081089910 0.015688100 0.618795680 0.769021880 0.858094120 0.695121060 0.147730310 0.268891170 0.673999760 0.112529860 0.615069850 0.658482770 0.794308550 0.523340850 0.768156500 0.520174080 0.587631260 0.805459020 0.373115370 0.661653270 0.710256760 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 0.30410864 0.08915280 0.60919988 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34332371 0.35017959 0.53774313 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31990182 0.59693690 0.61602495 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34174010 0.84113004 0.53877621 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81191207 0.12221184 0.61704124 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83419720 0.35349139 0.53613307 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.80970399 0.65545592 0.65273952 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83680252 0.85557179 0.54525329 0.96438542 0.38799685 0.65078676 0.54239850 0.22360558 0.65262419 0.59142977 0.50644861 0.71782213 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30381415 0.18922906 0.55279425 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35658105 0.44164044 0.59639308 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19479495 0.40706128 0.51424979 0.26280261 0.07267947 0.35644028 0.15112685 0.07269646 0.63717895 0.00947616 0.14712043 0.33627234 0.89624983 0.23103852 0.65819223 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37714761 0.68926896 0.56246238 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37362377 0.94370228 0.59166817 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18309271 0.86537157 0.51963671 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92457942 0.54120060 0.67837540 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78295442 0.20043872 0.55595288 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91822656 0.42923843 0.58605907 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70209568 0.43679429 0.51455383 0.75427319 0.09993033 0.35997631 0.66579882 0.10173355 0.65176299 0.50372917 0.18838561 0.33807005 0.39528251 0.14899597 0.66278482 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82929055 0.71720781 0.58673853 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88558620 0.97863841 0.59359707 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68944205 0.90777383 0.51929956 0.77168890 0.62445543 0.35992596 0.66127922 0.58209619 0.66177368 0.51565450 0.68387604 0.33436541 0.40338186 0.61550237 0.67694320 0.55176313 0.35055704 0.69657213 0.54207972 0.27236537 0.58501029 0.83022598 0.77999845 0.69885755 0.12096716 0.36587100 0.67267977 0.16171744 0.64827356 0.62483578 0.71331364 0.46620689 0.76557477 0.49148863 0.59087103 0.76679376 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 0.61372059 0.22935434 0.56133326 0.08108991 0.01568810 0.61879568 0.76902188 0.85809412 0.69512106 0.14773031 0.26889117 0.67399976 0.11252986 0.61506985 0.65848277 0.79430855 0.52334085 0.76815650 0.52017408 0.58763126 0.80545902 0.37311537 0.66165327 0.71025676 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.96333190 0.86873341 14.27213984 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.34545609 3.41226198 12.59807397 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.11722570 5.81674417 14.43203540 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.33002489 8.19624027 12.62227664 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.91153102 1.19087128 14.45584472 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12868446 3.44453322 12.56035400 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.89001478 6.38697223 15.29217260 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15407153 8.33696530 12.77401960 9.39728014 3.78076547 15.24642396 5.28530455 2.17888433 15.28947068 5.76308094 4.93499732 16.81690716 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96046230 1.84390851 12.95068679 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.47463986 4.30348577 13.97210623 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89814433 3.96653537 12.04767952 2.56083273 0.70821201 8.35056882 1.47262839 0.70837757 14.92762454 0.09233874 1.43358855 7.87808077 8.73334514 2.25131327 15.41991694 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.67504700 6.71645731 13.17718865 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64070957 9.19573700 13.86141255 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78411396 8.43245750 12.17388256 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.00939773 5.27363183 15.89276179 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62935841 1.95313903 13.02468617 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94749343 4.18263662 13.73000435 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84144498 4.25626334 12.05480247 7.34987933 0.97375311 8.43340980 6.48775676 0.99132427 15.26929477 4.90849823 1.83568967 7.92019695 3.85175927 1.45186441 15.52751067 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.08087249 6.98870241 13.74592252 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.62943532 9.53616583 13.90660220 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71814396 8.84563869 12.16598392 7.51958358 6.08489354 8.43223021 6.44371633 5.67213155 15.50382201 5.02470246 6.66390697 7.83340583 3.93068193 5.99765205 15.85920867 5.37655650 3.41593998 16.31906896 5.28219826 2.65401532 13.70543387 8.08998762 7.60055450 16.37261105 1.17874272 3.56516410 15.75932639 1.57582648 6.31698502 14.63845271 6.95075637 4.54286912 17.93564073 4.78922249 5.75763640 17.96419884 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 5.98028982 2.23490208 13.15073599 0.79016603 0.15286987 14.49694718 7.49359529 8.36154370 16.28507375 1.43953141 2.62016161 15.79025070 1.09652697 5.99343744 15.42672362 7.73999669 5.09960071 17.99612467 5.06874269 5.72606704 18.87003617 3.63575556 6.44736119 16.63966809 -------------------------------------------------------------------------------------------------------- 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) : 0.4235899E+04 (-0.2386099E+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 = 46021.15330376 -Hartree energ DENC = -76130.67036276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91651506 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01191507 eigenvalues EBANDS = -1927.54869920 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.89875820 eV energy without entropy = 4235.91067327 energy(sigma->0) = 4235.90272989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4661371E+04 (-0.4564218E+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 = 46021.15330376 -Hartree energ DENC = -76130.67036276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91651506 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01563980 eigenvalues EBANDS = -6588.94757490 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.47256263 eV energy without entropy = -425.48820243 energy(sigma->0) = -425.47777590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5169486E+03 (-0.5146801E+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 = 46021.15330376 -Hartree energ DENC = -76130.67036276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91651506 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01805131 eigenvalues EBANDS = -7105.89860005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.42117627 eV energy without entropy = -942.43922758 energy(sigma->0) = -942.42719337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1241157E+02 (-0.1236496E+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 = 46021.15330376 -Hartree energ DENC = -76130.67036276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91651506 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01847557 eigenvalues EBANDS = -7118.31059210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.83274406 eV energy without entropy = -954.85121963 energy(sigma->0) = -954.83890258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4030324E+00 (-0.4025065E+00) number of electron 560.0000420 magnetization augmentation part 51.9085668 magnetization Broyden mixing: rms(total) = 0.81097E+01 rms(broyden)= 0.81041E+01 rms(prec ) = 0.84224E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -76130.67036276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91651506 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01826053 eigenvalues EBANDS = -7118.71340942 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.23577642 eV energy without entropy = -955.25403695 energy(sigma->0) = -955.24186326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081567E+03 (-0.4711133E+02) number of electron 560.0000356 magnetization augmentation part 42.2612720 magnetization Broyden mixing: rms(total) = 0.37526E+01 rms(broyden)= 0.37503E+01 rms(prec ) = 0.37857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -77446.86685816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.77490107 PAW double counting = 45806.80523187 -45410.16605632 entropy T*S EENTRO = 0.01163224 eigenvalues EBANDS = -5754.50841091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07908547 eV energy without entropy = -847.09071770 energy(sigma->0) = -847.08296288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4635050E+00 (-0.1457602E+01) number of electron 560.0000354 magnetization augmentation part 41.5757169 magnetization Broyden mixing: rms(total) = 0.14580E+01 rms(broyden)= 0.14578E+01 rms(prec ) = 0.14865E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 1.2754 1.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -77662.32446779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.85712829 PAW double counting = 65305.29686283 -64908.33320453 entropy T*S EENTRO = 0.01159732 eigenvalues EBANDS = -5549.99397135 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61558049 eV energy without entropy = -846.62717781 energy(sigma->0) = -846.61944626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3578124E+00 (-0.9495937E-01) number of electron 560.0000355 magnetization augmentation part 41.7894830 magnetization Broyden mixing: rms(total) = 0.59784E+00 rms(broyden)= 0.59782E+00 rms(prec ) = 0.61590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 1.0849 1.0849 2.5061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -77766.95638557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.77699376 PAW double counting = 75178.06024845 -74781.14426012 entropy T*S EENTRO = 0.01160517 eigenvalues EBANDS = -5448.87644449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25776805 eV energy without entropy = -846.26937322 energy(sigma->0) = -846.26163644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7289266E-01 (-0.4271793E-01) number of electron 560.0000354 magnetization augmentation part 41.7154446 magnetization Broyden mixing: rms(total) = 0.86956E-01 rms(broyden)= 0.86913E-01 rms(prec ) = 0.99947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 2.5171 1.0377 1.0377 1.4185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -77902.83848423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.72352727 PAW double counting = 83043.71845308 -82647.37064137 entropy T*S EENTRO = 0.01160933 eigenvalues EBANDS = -5318.29981421 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18487539 eV energy without entropy = -846.19648471 energy(sigma->0) = -846.18874516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5414999E-02 (-0.6862172E-02) number of electron 560.0000354 magnetization augmentation part 41.6722216 magnetization Broyden mixing: rms(total) = 0.57305E-01 rms(broyden)= 0.57275E-01 rms(prec ) = 0.68366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 2.5567 1.6906 1.0262 1.0262 0.6852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -77931.12253404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28321714 PAW double counting = 82563.57142889 -82167.18501989 entropy T*S EENTRO = 0.01161012 eigenvalues EBANDS = -5290.60863737 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17946039 eV energy without entropy = -846.19107051 energy(sigma->0) = -846.18333043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6541312E-02 (-0.6686229E-03) number of electron 560.0000354 magnetization augmentation part 41.6854911 magnetization Broyden mixing: rms(total) = 0.31717E-01 rms(broyden)= 0.31713E-01 rms(prec ) = 0.43794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 2.4770 2.3344 1.0275 1.0275 1.0311 1.0311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -77946.22348560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41384781 PAW double counting = 82353.63709986 -81957.16187501 entropy T*S EENTRO = 0.01162353 eigenvalues EBANDS = -5275.72060441 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17291908 eV energy without entropy = -846.18454261 energy(sigma->0) = -846.17679359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.6130814E-02 (-0.7725049E-03) number of electron 560.0000354 magnetization augmentation part 41.6863607 magnetization Broyden mixing: rms(total) = 0.12673E-01 rms(broyden)= 0.12660E-01 rms(prec ) = 0.23996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 2.9570 2.5107 1.1548 1.1548 0.9098 0.9447 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -77969.64162178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57033392 PAW double counting = 82021.68808146 -81625.13947477 entropy T*S EENTRO = 0.01167563 eigenvalues EBANDS = -5252.52625747 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16678826 eV energy without entropy = -846.17846390 energy(sigma->0) = -846.17068014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.2300264E-03 (-0.5272632E-03) number of electron 560.0000354 magnetization augmentation part 41.6920137 magnetization Broyden mixing: rms(total) = 0.14869E-01 rms(broyden)= 0.14862E-01 rms(prec ) = 0.20057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 3.1768 2.5363 1.1778 1.1778 1.1568 1.1568 0.8803 0.8803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -77987.33985611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65714534 PAW double counting = 81945.11142102 -81548.51450601 entropy T*S EENTRO = 0.01174970 eigenvalues EBANDS = -5234.96298693 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16655824 eV energy without entropy = -846.17830794 energy(sigma->0) = -846.17047481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3215891E-02 (-0.3470437E-03) number of electron 560.0000354 magnetization augmentation part 41.6894170 magnetization Broyden mixing: rms(total) = 0.10217E-01 rms(broyden)= 0.10207E-01 rms(prec ) = 0.13603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6491 3.6872 2.4498 2.4498 1.1468 1.1468 0.9469 0.9916 1.0116 1.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -77998.73422253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69916201 PAW double counting = 81997.42961639 -81600.83493497 entropy T*S EENTRO = 0.01179062 eigenvalues EBANDS = -5223.61166040 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16977413 eV energy without entropy = -846.18156475 energy(sigma->0) = -846.17370434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.5360681E-02 (-0.1526004E-03) number of electron 560.0000354 magnetization augmentation part 41.6885496 magnetization Broyden mixing: rms(total) = 0.43046E-02 rms(broyden)= 0.42979E-02 rms(prec ) = 0.59109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7704 5.2676 2.7955 2.4766 1.0945 1.0945 1.1121 1.1121 0.9116 0.9200 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -78011.05846657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73166497 PAW double counting = 82109.91175018 -81713.32260365 entropy T*S EENTRO = 0.01188051 eigenvalues EBANDS = -5211.31983499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17513481 eV energy without entropy = -846.18701532 energy(sigma->0) = -846.17909498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2342769E-02 (-0.6265196E-04) number of electron 560.0000354 magnetization augmentation part 41.6859371 magnetization Broyden mixing: rms(total) = 0.39971E-02 rms(broyden)= 0.39951E-02 rms(prec ) = 0.46233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6991 5.5391 2.7720 2.4742 1.0043 1.0043 1.1015 1.1015 0.8960 0.8960 0.9507 0.9507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -78015.88616044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74358437 PAW double counting = 82110.48667864 -81713.90333128 entropy T*S EENTRO = 0.01191912 eigenvalues EBANDS = -5206.50064274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17747758 eV energy without entropy = -846.18939670 energy(sigma->0) = -846.18145062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.9048789E-03 (-0.1516990E-04) number of electron 560.0000354 magnetization augmentation part 41.6867013 magnetization Broyden mixing: rms(total) = 0.25331E-02 rms(broyden)= 0.25323E-02 rms(prec ) = 0.30786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7511 5.8405 2.7502 2.4621 1.4605 1.4605 1.1074 1.1074 0.9749 0.9749 0.8950 0.9899 0.9899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -78016.48533362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73746916 PAW double counting = 82098.34237388 -81701.75735791 entropy T*S EENTRO = 0.01191943 eigenvalues EBANDS = -5205.89792815 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17838246 eV energy without entropy = -846.19030189 energy(sigma->0) = -846.18235560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2787 total energy-change (2. order) :-0.1077426E-02 (-0.4908244E-05) number of electron 560.0000354 magnetization augmentation part 41.6868385 magnetization Broyden mixing: rms(total) = 0.11287E-02 rms(broyden)= 0.11280E-02 rms(prec ) = 0.15944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8730 7.1508 3.2005 2.5200 2.3461 0.9517 0.9517 1.1759 1.1759 0.8525 1.0286 1.0286 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -78017.10963808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73368804 PAW double counting = 82087.47324260 -81690.88976158 entropy T*S EENTRO = 0.01192189 eigenvalues EBANDS = -5205.26938750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17945989 eV energy without entropy = -846.19138177 energy(sigma->0) = -846.18343385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2598 total energy-change (2. order) :-0.7257636E-03 (-0.3558313E-05) number of electron 560.0000354 magnetization augmentation part 41.6869617 magnetization Broyden mixing: rms(total) = 0.99939E-03 rms(broyden)= 0.99903E-03 rms(prec ) = 0.11506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8548 7.3185 3.2074 2.4839 2.4156 1.2828 1.2828 0.9828 0.9828 1.0646 1.0646 1.0856 0.9400 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -78017.73902983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72969023 PAW double counting = 82083.18152782 -81686.59936046 entropy T*S EENTRO = 0.01192974 eigenvalues EBANDS = -5204.63541791 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18018565 eV energy without entropy = -846.19211539 energy(sigma->0) = -846.18416223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.1210085E-03 (-0.2803649E-05) number of electron 560.0000354 magnetization augmentation part 41.6869166 magnetization Broyden mixing: rms(total) = 0.71595E-03 rms(broyden)= 0.71497E-03 rms(prec ) = 0.82176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7986 7.4272 3.2789 2.5594 2.4302 1.0402 1.0402 1.1932 1.1932 1.0751 1.0751 0.9506 0.9270 0.9270 0.9307 0.9307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -78017.76786250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73067926 PAW double counting = 82082.74143224 -81686.15864026 entropy T*S EENTRO = 0.01193451 eigenvalues EBANDS = -5204.60832466 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18030666 eV energy without entropy = -846.19224117 energy(sigma->0) = -846.18428483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6197899E-04 (-0.4128891E-06) number of electron 560.0000354 magnetization augmentation part 41.6869993 magnetization Broyden mixing: rms(total) = 0.41847E-03 rms(broyden)= 0.41835E-03 rms(prec ) = 0.51060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8806 7.7804 3.7430 2.7227 2.4512 1.6205 1.6205 1.1108 1.1108 0.9784 0.9784 1.1156 1.1156 0.8636 0.9689 0.9549 0.9549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -78017.76222132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73019237 PAW double counting = 82082.06644414 -81685.48321703 entropy T*S EENTRO = 0.01193369 eigenvalues EBANDS = -5204.61397525 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18036864 eV energy without entropy = -846.19230233 energy(sigma->0) = -846.18434653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.7739901E-04 (-0.6146698E-06) number of electron 560.0000354 magnetization augmentation part 41.6869786 magnetization Broyden mixing: rms(total) = 0.28938E-03 rms(broyden)= 0.28908E-03 rms(prec ) = 0.32597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8817 8.1285 4.3283 2.8512 2.4848 1.5305 1.5305 1.0060 1.0060 0.9761 0.9761 1.2221 1.2221 1.0280 1.0280 0.8911 0.8900 0.8900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -78017.78976207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73107005 PAW double counting = 82082.27955213 -81685.69563519 entropy T*S EENTRO = 0.01193565 eigenvalues EBANDS = -5204.58808136 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18044604 eV energy without entropy = -846.19238168 energy(sigma->0) = -846.18442459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1063669E-04 (-0.3480282E-06) number of electron 560.0000354 magnetization augmentation part 41.6869347 magnetization Broyden mixing: rms(total) = 0.29403E-03 rms(broyden)= 0.29387E-03 rms(prec ) = 0.31773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8477 8.1924 4.4763 2.8474 2.5015 1.6103 1.4220 1.4220 1.1024 1.1024 0.9762 0.9762 1.0609 1.0609 1.0897 0.9643 0.8859 0.8859 0.6813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -78017.79721291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73153064 PAW double counting = 82082.38705628 -81685.80307323 entropy T*S EENTRO = 0.01193622 eigenvalues EBANDS = -5204.58116842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18045667 eV energy without entropy = -846.19239289 energy(sigma->0) = -846.18443541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2920642E-05 (-0.1218375E-06) number of electron 560.0000354 magnetization augmentation part 41.6869347 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46021.15330376 -Hartree energ DENC = -78017.79588409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73159739 PAW double counting = 82082.72803607 -81686.14407399 entropy T*S EENTRO = 0.01193600 eigenvalues EBANDS = -5204.58254573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18045959 eV energy without entropy = -846.19239560 energy(sigma->0) = -846.18443826 -------------------------------------------------------------------------------------------------------- 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 -90.1793 2 -90.2290 3 -90.0184 4 -89.9952 5 -89.9251 6 -90.2077 7 -90.2250 8 -90.0793 9 -90.1778 10 -89.8839 11 -89.9738 12 -90.2649 13 -90.1974 14 -90.0290 15 -90.3222 16 -90.2083 17 -90.9402 18 -90.0091 19 -90.2080 20 -90.1775 21 -90.2133 22 -90.1194 23 -90.1092 24 -90.4317 25 -89.9928 26 -90.4068 27 -90.1754 28 -91.0612 29 -90.5664 30 -90.3953 31 -90.2541 32 -75.5110 33 -76.1544 34 -76.1088 35 -75.7982 36 -76.5248 37 -75.9648 38 -76.1048 39 -75.7011 40 -76.0761 41 -76.0609 42 -76.0827 43 -75.5014 44 -76.0932 45 -76.0854 46 -76.0996 47 -76.4362 48 -75.5371 49 -75.8651 50 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1.06302 8.73520 3.43736 0.002245 -0.000943 0.064944 0.81718 8.54004 10.86348 0.306714 -0.145650 0.038923 3.46113 8.49872 5.35635 -0.012948 -0.035399 0.013271 3.33002 8.19624 12.62228 0.007192 -0.201085 0.202610 6.04509 1.69179 9.06343 0.026452 -0.036529 -0.112286 8.42924 0.96791 7.22369 0.072745 -0.022061 -0.002463 7.91153 1.19087 14.45584 -0.020701 0.097172 0.033650 5.77098 3.59982 3.48316 0.047741 -0.012883 0.091779 5.80366 4.14238 10.80307 -0.221763 0.814491 -0.116116 8.20936 3.39079 5.37960 0.029760 0.033403 0.014737 8.12868 3.44453 12.56035 -0.048763 -0.005644 0.084290 6.11699 6.61877 9.02632 -0.063199 -0.063279 0.198820 8.49158 5.89577 7.15046 0.050517 0.032174 0.112164 7.89001 6.38697 15.29217 0.511667 0.149514 -0.005973 5.84218 8.47711 3.46119 0.041203 0.002236 0.099709 5.70641 9.01642 10.85556 0.415505 -0.661226 0.665471 8.30775 8.28976 5.30811 0.000039 0.010267 -0.004337 8.15407 8.33697 12.77402 -0.008814 -0.118427 0.141394 9.39728 3.78077 15.24642 -0.125735 0.052265 0.053665 5.28530 2.17888 15.28947 -0.072223 -0.157793 -0.194095 5.76308 4.93500 16.81691 -0.001020 0.158806 1.452889 0.65333 0.17188 2.42458 -0.010930 -0.007864 -0.017641 0.74994 0.30361 10.27605 -0.115457 0.009702 -0.100090 2.89341 2.36961 6.29161 0.000579 0.032740 -0.012466 2.96046 1.84391 12.95069 0.010778 -0.133675 0.132562 1.46045 2.64167 2.52413 0.009207 0.027985 -0.026180 1.47769 2.71859 9.72552 -0.031155 -0.170761 -0.129731 4.03057 4.79419 6.27937 0.019745 -0.097510 -0.052553 3.47464 4.30349 13.97211 -0.050565 0.072221 -0.042065 4.48867 3.03385 4.31613 0.044922 -0.019686 -0.038425 4.32554 3.67707 11.26406 -0.407811 -0.618266 1.362652 2.12600 4.26732 4.55778 -0.058480 0.022284 -0.028853 1.89814 3.96654 12.04768 -0.095038 0.016448 -0.136530 2.56083 0.70821 8.35057 0.049012 -0.007524 -0.063532 1.47263 0.70838 14.92762 0.060643 -0.012333 -0.049632 0.09234 1.43359 7.87808 -0.053026 0.018387 -0.076791 8.73335 2.25131 15.41992 -0.029222 -0.003359 -0.019121 0.45069 5.09392 2.57366 -0.007447 0.002064 -0.010982 0.64666 5.15975 10.10701 -0.241575 0.157594 -0.443659 2.96019 7.25541 6.28748 -0.016663 0.072473 -0.055894 3.67505 6.71646 13.17719 -0.138028 -0.077487 0.077982 1.57142 7.45479 2.50207 0.006132 -0.016789 -0.022323 1.35941 7.60751 9.65855 -0.030255 0.097757 -0.016276 4.06550 9.69238 6.28906 0.021596 -0.054120 -0.026447 3.64071 9.19574 13.86141 -0.002820 0.167325 0.049232 4.59993 7.91068 4.35144 0.036632 0.002269 -0.023224 4.24174 8.50351 11.33393 0.458173 0.197994 -0.522554 2.23129 9.13437 4.50555 -0.043924 0.023303 -0.023030 1.78411 8.43246 12.17388 -0.163307 0.037466 -0.090567 2.65578 5.64968 8.40041 0.072481 0.025313 -0.111004 0.23574 6.28246 7.66394 -0.032193 0.058523 -0.114392 9.00940 5.27363 15.89276 -0.177661 -0.185361 -0.058001 5.39286 9.64919 2.45196 0.007602 -0.012402 -0.027350 5.56414 0.80571 10.34677 0.088930 -0.048631 0.204018 7.92117 1.92295 6.01240 -0.028399 0.046092 -0.006650 7.62936 1.95314 13.02469 -0.050026 -0.019191 0.045243 6.29447 2.33133 2.54012 -0.012497 0.010944 -0.022842 6.37552 3.18754 9.61375 0.075093 -0.082769 0.129501 8.52188 4.35878 6.64657 -0.009187 -0.112355 -0.082600 8.94749 4.18264 13.73000 -0.012307 0.006919 -0.004738 9.45771 3.23266 4.35854 0.078844 -0.024446 -0.047985 9.17844 3.20512 11.41567 1.251742 -0.312959 -1.906306 6.93539 3.97313 4.56129 -0.070287 0.017368 -0.034547 6.84144 4.25626 12.05480 -0.050914 0.018621 -0.034173 7.34988 0.97375 8.43341 -0.066961 0.018692 0.028874 6.48776 0.99132 15.26929 0.080245 0.269575 0.133821 4.90850 1.83569 7.92020 0.042005 0.006092 0.032321 3.85176 1.45186 15.52751 -0.226530 -0.022277 0.011872 5.35614 4.78866 2.48025 -0.008330 0.012500 -0.049387 5.68422 5.66589 10.26642 -0.173326 0.082240 -0.373314 8.00619 6.80270 5.89388 -0.032090 0.058630 -0.044580 8.08087 6.98870 13.74592 -0.213842 0.120162 -0.116561 6.33458 7.19421 2.52223 0.007272 0.003021 -0.024726 6.27448 8.11851 9.63065 -0.010027 0.093946 -0.106651 8.62408 9.22829 6.60010 0.009320 -0.052333 -0.031283 8.62944 9.53617 13.90660 -0.173636 0.027652 0.077425 9.55504 8.15649 4.28762 0.083966 -0.021920 -0.034249 9.08290 8.09782 11.38952 -0.791564 0.252122 1.829846 7.03777 8.88650 4.49301 -0.085235 0.046609 -0.053147 6.71814 8.84564 12.16598 -0.053454 -0.012443 -0.020208 7.51958 6.08489 8.43223 -0.002147 -0.013721 -0.055983 6.44372 5.67213 15.50382 0.023286 0.195177 -0.160665 5.02470 6.66391 7.83341 -0.024552 0.017841 -0.094515 3.93068 5.99765 15.85921 0.416982 -1.012019 -1.948947 5.37656 3.41594 16.31907 -0.213368 -0.217720 -0.048993 5.28220 2.65402 13.70543 0.026173 0.225970 -0.097729 8.08999 7.60055 16.37261 0.052229 0.179694 0.162823 1.17874 3.56516 15.75933 -0.005148 0.076868 0.000242 1.57583 6.31699 14.63845 0.045038 -0.048936 0.093141 6.95076 4.54287 17.93564 0.336961 -0.135298 -0.228969 4.78922 5.75764 17.96420 -0.448188 -0.171630 -1.733618 0.96103 1.11568 2.52083 0.002010 -0.016809 -0.004500 1.90207 2.92574 1.70741 0.006544 -0.015935 0.010083 0.89076 5.98822 2.57460 0.007186 0.002336 0.001754 2.00258 7.70348 1.66802 -0.001285 -0.010356 0.026891 5.72800 0.84158 2.53904 0.005254 -0.012175 -0.019481 6.67070 2.59686 1.68494 0.003852 -0.011149 0.012009 5.73064 5.71084 2.54542 0.014508 0.013276 0.001106 6.72419 7.44694 1.66909 0.009215 -0.016551 0.021049 5.98029 2.23490 13.15074 -0.072130 0.007687 0.134623 0.79017 0.15287 14.49695 0.074929 0.056232 0.032056 7.49360 8.36154 16.28507 -0.015987 0.068561 0.045835 1.43953 2.62016 15.79025 -0.016358 0.021787 -0.015314 1.09653 5.99344 15.42672 -0.058999 0.066128 -0.070112 7.74000 5.09960 17.99612 0.098551 0.067355 -0.061722 5.06874 5.72607 18.87004 0.731188 -0.303686 0.932717 3.63576 6.44736 16.63967 -0.532689 0.611873 1.075920 ----------------------------------------------------------------------------------- total drift: 0.008446 0.002898 0.056047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1804595932 eV energy without entropy= -846.1923955964 energy(sigma->0) = -846.18443826 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.629 0.980 0.497 2.106 4 0.627 0.982 0.503 2.113 5 0.622 0.991 0.525 2.137 6 0.619 0.975 0.509 2.103 7 0.604 0.920 0.465 1.989 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.975 0.491 2.092 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.627 1.000 0.529 2.157 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.944 0.468 2.030 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.035 0.561 2.233 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.937 0.462 2.017 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.598 0.886 0.427 1.911 29 0.622 0.952 0.470 2.043 30 0.621 0.961 0.485 2.067 31 0.602 0.899 0.438 1.940 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.977 0.006 4.219 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 2.993 0.006 4.236 40 1.235 2.990 0.006 4.230 41 1.235 2.974 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.236 3.001 0.006 4.243 44 1.235 2.991 0.006 4.232 45 1.239 2.968 0.010 4.216 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.986 0.006 4.230 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.007 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.241 2.946 0.006 4.193 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.997 0.006 4.237 66 1.242 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.237 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.241 2.944 0.006 4.191 77 1.231 3.005 0.005 4.241 78 1.242 2.974 0.007 4.223 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.961 0.004 4.193 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.945 0.005 4.183 87 1.229 3.009 0.004 4.242 88 1.238 2.958 0.006 4.201 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.240 2.976 0.006 4.222 93 1.231 3.007 0.005 4.242 94 1.236 2.999 0.009 4.245 95 1.227 2.998 0.004 4.229 96 1.244 2.981 0.010 4.236 97 1.244 2.957 0.011 4.212 98 1.245 2.957 0.011 4.213 99 1.245 2.959 0.011 4.214 100 1.243 2.954 0.010 4.208 101 1.243 2.955 0.011 4.209 102 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 0.147 0.006 0.000 0.153 112 0.153 0.006 0.000 0.159 113 0.147 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.155 0.006 0.000 0.161 116 0.162 0.006 0.000 0.168 117 0.156 0.007 0.001 0.163 -------------------------------------------------- tot 108.10 239.21 16.03 363.34 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): 1058.849 User time (sec): 870.780 System time (sec): 188.069 Elapsed time (sec): 1059.266 Maximum memory used (kb): 942408. Average memory used (kb): N/A Minor page faults: 309616 Major page faults: 0 Voluntary context switches: 23223