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 03:49:01 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 1.65 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 1.61 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 0.351 0.538- 39 1.64 43 1.65 35 1.66 41 1.68 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.319 0.597 0.616- 39 1.62 99 1.63 51 1.63 94 1.66 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 57 1.61 51 1.61 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 0.813 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 0.354 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 1.64 97 1.65 82 1.67 62 1.70 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.543 0.223 0.653- 95 1.62 78 1.63 96 1.66 76 1.70 31 0.592 0.506 0.718- 95 1.64 92 1.64 100 1.65 101 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 1.66 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.357 0.442 0.596- 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 1.65 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.64 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.377 0.689 0.563- 14 1.61 10 1.63 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 3 1.62 14 1.62 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 0.866 0.520- 14 1.63 12 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.926 0.541 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 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.652- 17 1.65 30 1.70 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.149 0.663- 30 1.63 3 1.65 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.830 0.717 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 1.66 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 0.580 0.662- 24 1.64 31 1.64 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.404 0.615 0.677- 117 1.01 10 1.66 95 0.554 0.351 0.697- 30 1.62 31 1.64 96 0.542 0.272 0.585- 110 0.99 30 1.66 97 0.831 0.780 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.162 0.648 0.625- 114 0.98 10 1.63 100 0.712 0.467 0.765- 115 0.96 31 1.65 101 0.492 0.592 0.767- 116 0.96 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 0.522 0.768- 100 0.96 116 0.521 0.587 0.806- 101 0.96 117 0.372 0.665 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 0.303714010 0.088810650 0.609013080 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.343283180 0.350669000 0.538083080 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.319482150 0.597135060 0.615661580 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341801430 0.840368090 0.538858320 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.812507380 0.121993280 0.616874020 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833935610 0.353514020 0.536095100 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.809522300 0.654855740 0.652555460 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836800560 0.855969320 0.545113310 0.964410700 0.387912360 0.650777180 0.542841020 0.223399320 0.652821530 0.592352940 0.506496630 0.717950150 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303937210 0.188931720 0.552675940 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356563530 0.442085390 0.596497220 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194767350 0.406904650 0.514240240 0.262802610 0.072679470 0.356440280 0.150964750 0.072795230 0.637222200 0.009476160 0.147120430 0.336272340 0.896377820 0.231058750 0.658148700 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.376916630 0.689142330 0.562626870 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373682450 0.943549170 0.591686580 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.183251510 0.865545330 0.519685460 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.926192020 0.541485730 0.678390880 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782980610 0.200268510 0.555945370 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918355190 0.429264480 0.586105460 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702068030 0.436677780 0.514504930 0.754273190 0.099930330 0.359976310 0.666313540 0.099789750 0.651536890 0.503729170 0.188385610 0.338070050 0.395028310 0.148534730 0.662789090 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.829926550 0.717448420 0.586549450 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885832050 0.978724790 0.593564470 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689415930 0.907802900 0.519247120 0.771688900 0.624455430 0.359925960 0.660663520 0.579896160 0.661589780 0.515654500 0.683876040 0.334365410 0.403708130 0.614845230 0.676672520 0.553966060 0.350931050 0.696849850 0.542071370 0.272088810 0.584945820 0.830550310 0.780186320 0.698946130 0.120969440 0.365753310 0.672655080 0.162165530 0.648012640 0.624743620 0.712455370 0.466595700 0.764730610 0.492286720 0.591562150 0.766943530 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 0.614137380 0.229422250 0.561167890 0.081104550 0.015731810 0.618779850 0.768862660 0.858288490 0.695091670 0.147704640 0.268739260 0.673990970 0.112879530 0.615067710 0.658317640 0.794075510 0.521609090 0.768185640 0.520603380 0.586896090 0.806278310 0.371816320 0.665476080 0.711641870 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 0.30371401 0.08881065 0.60901308 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34328318 0.35066900 0.53808308 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31948215 0.59713506 0.61566158 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34180143 0.84036809 0.53885832 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81250738 0.12199328 0.61687402 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83393561 0.35351402 0.53609510 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.80952230 0.65485574 0.65255546 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83680056 0.85596932 0.54511331 0.96441070 0.38791236 0.65077718 0.54284102 0.22339932 0.65282153 0.59235294 0.50649663 0.71795015 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30393721 0.18893172 0.55267594 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35656353 0.44208539 0.59649722 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19476735 0.40690465 0.51424024 0.26280261 0.07267947 0.35644028 0.15096475 0.07279523 0.63722220 0.00947616 0.14712043 0.33627234 0.89637782 0.23105875 0.65814870 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37691663 0.68914233 0.56262687 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37368245 0.94354917 0.59168658 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18325151 0.86554533 0.51968546 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92619202 0.54148573 0.67839088 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78298061 0.20026851 0.55594537 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91835519 0.42926448 0.58610546 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70206803 0.43667778 0.51450493 0.75427319 0.09993033 0.35997631 0.66631354 0.09978975 0.65153689 0.50372917 0.18838561 0.33807005 0.39502831 0.14853473 0.66278909 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82992655 0.71744842 0.58654945 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88583205 0.97872479 0.59356447 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68941593 0.90780290 0.51924712 0.77168890 0.62445543 0.35992596 0.66066352 0.57989616 0.66158978 0.51565450 0.68387604 0.33436541 0.40370813 0.61484523 0.67667252 0.55396606 0.35093105 0.69684985 0.54207137 0.27208881 0.58494582 0.83055031 0.78018632 0.69894613 0.12096944 0.36575331 0.67265508 0.16216553 0.64801264 0.62474362 0.71245537 0.46659570 0.76473061 0.49228672 0.59156215 0.76694353 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 0.61413738 0.22942225 0.56116789 0.08110455 0.01573181 0.61877985 0.76886266 0.85828849 0.69509167 0.14770464 0.26873926 0.67399097 0.11287953 0.61506771 0.65831764 0.79407551 0.52160909 0.76818564 0.52060338 0.58689609 0.80627831 0.37181632 0.66547608 0.71164187 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95948650 0.86539939 14.26776355 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.34506116 3.41703095 12.60603821 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.11313630 5.81867511 14.42352248 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.33062251 8.18881559 12.62420029 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.91733191 1.18874156 14.45192714 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12613544 3.44475374 12.55946445 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.88824434 6.38112388 15.28786050 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15405243 8.34083896 12.77074019 9.39752647 3.77994217 15.24619952 5.28961661 2.17687446 15.29409390 5.77207660 4.93546524 16.81990637 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96166143 1.84101114 12.94791507 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.47446914 4.30782151 13.97454599 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89787538 3.96500912 12.04745579 2.56083273 0.70821201 8.35056882 1.47104883 0.70934002 14.92863779 0.09233874 1.43358855 7.87808077 8.73459232 2.25151040 15.41889714 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.67279626 6.71522339 13.18104227 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64128137 9.19424505 13.86184386 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78566135 8.43415067 12.17502466 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.02511142 5.27641023 15.89312445 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62961362 1.95148045 13.02451023 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94874685 4.18289046 13.73109116 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84117555 4.25512803 12.05365686 7.34987933 0.97375311 8.43340980 6.49277235 0.97238326 15.26399777 4.90849823 1.83568967 7.92019695 3.84928226 1.44736994 15.52761071 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.08706988 6.99104699 13.74149282 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63183096 9.53700755 13.90583846 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71788944 8.84592195 12.16475537 7.51958358 6.08489354 8.43223021 6.43771675 5.65069375 15.49951366 5.02470246 6.66390697 7.83340583 3.93386121 5.99124867 15.85286726 5.39802256 3.41958445 16.32557529 5.28211689 2.65132043 13.70392349 8.09314800 7.60238516 16.37468627 1.17876493 3.56401729 15.75874796 1.58019282 6.31444253 14.63629361 6.94239311 4.54665781 17.91586402 4.79699933 5.76437089 17.96770760 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 5.98435115 2.23556382 13.14686175 0.79030869 0.15329579 14.49657632 7.49204380 8.36343770 16.28438522 1.43928128 2.61868135 15.79004477 1.09993426 5.99341659 15.42285501 7.73772587 5.08272589 17.99680735 5.07292593 5.71890331 18.88923024 3.62309720 6.48461188 16.67211800 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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) : 0.4234641E+04 (-0.2385839E+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 = 46033.92671797 -Hartree energ DENC = -76147.02301234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77725611 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00970278 eigenvalues EBANDS = -1925.09006742 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.64110796 eV energy without entropy = 4234.65081073 energy(sigma->0) = 4234.64434222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4659940E+04 (-0.4562376E+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 = 46033.92671797 -Hartree energ DENC = -76147.02301234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77725611 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01733779 eigenvalues EBANDS = -6585.05753637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.29932043 eV energy without entropy = -425.31665822 energy(sigma->0) = -425.30509970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5169595E+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 = 46033.92671797 -Hartree energ DENC = -76147.02301234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77725611 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03156385 eigenvalues EBANDS = -7102.03130348 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.25886147 eV energy without entropy = -942.29042533 energy(sigma->0) = -942.26938276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1242134E+02 (-0.1237465E+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 = 46033.92671797 -Hartree energ DENC = -76147.02301234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77725611 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03331776 eigenvalues EBANDS = -7114.45440016 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.68020424 eV energy without entropy = -954.71352201 energy(sigma->0) = -954.69131016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4029928E+00 (-0.4024393E+00) number of electron 560.0000432 magnetization augmentation part 51.8876062 magnetization Broyden mixing: rms(total) = 0.81064E+01 rms(broyden)= 0.81008E+01 rms(prec ) = 0.84190E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -76147.02301234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77725611 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03264206 eigenvalues EBANDS = -7114.85671724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.08319702 eV energy without entropy = -955.11583909 energy(sigma->0) = -955.09407771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080398E+03 (-0.4707342E+02) number of electron 560.0000367 magnetization augmentation part 42.2417604 magnetization Broyden mixing: rms(total) = 0.37513E+01 rms(broyden)= 0.37490E+01 rms(prec ) = 0.37844E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 1.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -77464.51875929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.56783441 PAW double counting = 45798.91034647 -45402.24578303 entropy T*S EENTRO = 0.01255294 eigenvalues EBANDS = -5749.41346400 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04338353 eV energy without entropy = -847.05593647 energy(sigma->0) = -847.04756785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4722948E+00 (-0.1460365E+01) number of electron 560.0000365 magnetization augmentation part 41.5577972 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= 1.2753 1.2753 1.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -77679.55836279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.61281578 PAW double counting = 65277.83810801 -64880.83778490 entropy T*S EENTRO = 0.01160646 eigenvalues EBANDS = -5545.28136023 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57108869 eV energy without entropy = -846.58269515 energy(sigma->0) = -846.57495751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3567591E+00 (-0.9535789E-01) number of electron 560.0000367 magnetization augmentation part 41.7723448 magnetization Broyden mixing: rms(total) = 0.59814E+00 rms(broyden)= 0.59812E+00 rms(prec ) = 0.61622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 1.0850 1.0850 2.5091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -77784.02182468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.52400744 PAW double counting = 75149.74361225 -74752.78210313 entropy T*S EENTRO = 0.01162474 eigenvalues EBANDS = -5444.33353513 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21432956 eV energy without entropy = -846.22595430 energy(sigma->0) = -846.21820447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7389996E-01 (-0.4305750E-01) number of electron 560.0000366 magnetization augmentation part 41.6977896 magnetization Broyden mixing: rms(total) = 0.87244E-01 rms(broyden)= 0.87200E-01 rms(prec ) = 0.10026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 2.5150 1.0356 1.0356 1.3952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -77920.20744689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48175091 PAW double counting = 83032.11219984 -82635.71432895 entropy T*S EENTRO = 0.01167759 eigenvalues EBANDS = -5313.46817106 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14042959 eV energy without entropy = -846.15210718 energy(sigma->0) = -846.14432212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.5724272E-02 (-0.6604233E-02) number of electron 560.0000366 magnetization augmentation part 41.6558438 magnetization Broyden mixing: rms(total) = 0.57545E-01 rms(broyden)= 0.57515E-01 rms(prec ) = 0.68766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 2.5562 1.7127 1.0272 1.0272 0.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -77947.55780688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01159659 PAW double counting = 82543.38917119 -82146.95333220 entropy T*S EENTRO = 0.01167330 eigenvalues EBANDS = -5286.67989629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13470532 eV energy without entropy = -846.14637862 energy(sigma->0) = -846.13859642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.7064179E-02 (-0.7015930E-03) number of electron 560.0000366 magnetization augmentation part 41.6681537 magnetization Broyden mixing: rms(total) = 0.30725E-01 rms(broyden)= 0.30721E-01 rms(prec ) = 0.43051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4834 2.4946 2.3182 1.0222 1.0222 1.0215 1.0215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -77963.86256119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16133498 PAW double counting = 82315.53586209 -81919.00838689 entropy T*S EENTRO = 0.01171718 eigenvalues EBANDS = -5270.60949628 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12764114 eV energy without entropy = -846.13935832 energy(sigma->0) = -846.13154687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6105115E-02 (-0.6886013E-03) number of electron 560.0000366 magnetization augmentation part 41.6694432 magnetization Broyden mixing: rms(total) = 0.12305E-01 rms(broyden)= 0.12293E-01 rms(prec ) = 0.24086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5233 3.0003 2.5101 1.1614 1.1614 0.9034 0.9633 0.9633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -77986.33707867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31049886 PAW double counting = 82003.29851156 -81606.70196247 entropy T*S EENTRO = 0.01189699 eigenvalues EBANDS = -5248.34729126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12153603 eV energy without entropy = -846.13343302 energy(sigma->0) = -846.12550169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.3221098E-03 (-0.5346365E-03) number of electron 560.0000366 magnetization augmentation part 41.6745016 magnetization Broyden mixing: rms(total) = 0.14489E-01 rms(broyden)= 0.14482E-01 rms(prec ) = 0.19610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 3.1861 2.5415 1.1760 1.1760 1.2968 1.1029 0.9159 0.8909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78005.65639768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40718929 PAW double counting = 81918.43205450 -81521.78726238 entropy T*S EENTRO = 0.01216539 eigenvalues EBANDS = -5229.17285201 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12121392 eV energy without entropy = -846.13337931 energy(sigma->0) = -846.12526905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3854103E-02 (-0.3683089E-03) number of electron 560.0000366 magnetization augmentation part 41.6719185 magnetization Broyden mixing: rms(total) = 0.92750E-02 rms(broyden)= 0.92635E-02 rms(prec ) = 0.12501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6708 3.7503 2.4269 2.4269 1.2156 1.2156 0.8890 1.0534 1.0299 1.0299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78017.94718297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44703098 PAW double counting = 81986.27034029 -81589.63126680 entropy T*S EENTRO = 0.01236288 eigenvalues EBANDS = -5216.92024137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12506802 eV energy without entropy = -846.13743090 energy(sigma->0) = -846.12918898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.5160666E-02 (-0.1581689E-03) number of electron 560.0000366 magnetization augmentation part 41.6703861 magnetization Broyden mixing: rms(total) = 0.44482E-02 rms(broyden)= 0.44404E-02 rms(prec ) = 0.58900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7954 5.3915 2.8006 2.4587 1.0997 1.0997 1.1330 1.1330 0.8880 0.9748 0.9748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78029.49051462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48177496 PAW double counting = 82078.15751355 -81681.52435753 entropy T*S EENTRO = 0.01274427 eigenvalues EBANDS = -5205.41127827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13022869 eV energy without entropy = -846.14297295 energy(sigma->0) = -846.13447677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2096639E-02 (-0.5265594E-04) number of electron 560.0000366 magnetization augmentation part 41.6687637 magnetization Broyden mixing: rms(total) = 0.36789E-02 rms(broyden)= 0.36770E-02 rms(prec ) = 0.43035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7367 5.6610 2.7817 2.4545 1.0475 1.0475 1.0495 1.0495 1.1444 1.1959 0.8363 0.8363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78033.87814679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48638722 PAW double counting = 82079.48296240 -81682.85290924 entropy T*S EENTRO = 0.01291775 eigenvalues EBANDS = -5201.02742563 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13232532 eV energy without entropy = -846.14524308 energy(sigma->0) = -846.13663124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.9166745E-03 (-0.2006534E-04) number of electron 560.0000366 magnetization augmentation part 41.6695341 magnetization Broyden mixing: rms(total) = 0.25998E-02 rms(broyden)= 0.25986E-02 rms(prec ) = 0.31145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7331 5.8583 2.7680 2.4122 1.3419 1.3419 1.1597 1.1597 1.0073 1.0073 0.8900 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78034.54315953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48068250 PAW double counting = 82068.52440555 -81671.89270283 entropy T*S EENTRO = 0.01296939 eigenvalues EBANDS = -5200.35932604 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13324200 eV energy without entropy = -846.14621139 energy(sigma->0) = -846.13756513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.9623561E-03 (-0.4048870E-05) number of electron 560.0000366 magnetization augmentation part 41.6696026 magnetization Broyden mixing: rms(total) = 0.10673E-02 rms(broyden)= 0.10666E-02 rms(prec ) = 0.15536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8903 7.2703 3.2363 2.5248 2.3522 1.1850 1.1850 1.0337 1.0337 0.9950 0.9950 0.8582 0.9520 0.9520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78035.17500554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47757199 PAW double counting = 82058.63474263 -81662.00384595 entropy T*S EENTRO = 0.01305834 eigenvalues EBANDS = -5199.72461478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13420435 eV energy without entropy = -846.14726270 energy(sigma->0) = -846.13855713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.6994844E-03 (-0.4427507E-05) number of electron 560.0000366 magnetization augmentation part 41.6697358 magnetization Broyden mixing: rms(total) = 0.88976E-03 rms(broyden)= 0.88876E-03 rms(prec ) = 0.10643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8952 7.5069 3.3115 2.5596 2.4419 1.3001 1.3001 1.2205 1.0737 1.0737 1.0029 0.9131 0.9131 0.9581 0.9581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78035.95824030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47475488 PAW double counting = 82057.77636275 -81661.14645316 entropy T*S EENTRO = 0.01318863 eigenvalues EBANDS = -5198.93840561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13490384 eV energy without entropy = -846.14809247 energy(sigma->0) = -846.13930005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.1440057E-03 (-0.3249275E-05) number of electron 560.0000366 magnetization augmentation part 41.6696668 magnetization Broyden mixing: rms(total) = 0.59023E-03 rms(broyden)= 0.58859E-03 rms(prec ) = 0.71218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8301 7.5950 3.3787 2.6548 2.4340 1.2373 0.8911 0.8911 1.0465 1.0465 1.0341 1.0341 1.1310 1.1310 0.9732 0.9732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78036.05522342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47577858 PAW double counting = 82056.61357823 -81659.98308427 entropy T*S EENTRO = 0.01327545 eigenvalues EBANDS = -5198.84326137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13504784 eV energy without entropy = -846.14832330 energy(sigma->0) = -846.13947300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.3424352E-04 (-0.3967114E-06) number of electron 560.0000366 magnetization augmentation part 41.6697711 magnetization Broyden mixing: rms(total) = 0.44592E-03 rms(broyden)= 0.44578E-03 rms(prec ) = 0.55677E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8362 7.7459 3.4736 2.7084 2.3402 1.4080 1.3099 1.3099 1.1356 1.1356 0.9889 0.9889 1.0597 1.0597 0.9313 0.9313 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78036.08848635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47518593 PAW double counting = 82056.14659988 -81659.51565477 entropy T*S EENTRO = 0.01328801 eigenvalues EBANDS = -5198.80990375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13508209 eV energy without entropy = -846.14837010 energy(sigma->0) = -846.13951143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.5104803E-04 (-0.3222571E-06) number of electron 560.0000366 magnetization augmentation part 41.6697693 magnetization Broyden mixing: rms(total) = 0.25147E-03 rms(broyden)= 0.25101E-03 rms(prec ) = 0.34531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9087 8.1826 4.4024 2.9274 2.4487 2.2002 0.9857 0.9857 1.0311 1.0311 1.2357 1.2357 1.1210 0.9990 0.9990 0.9324 0.8652 0.8652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78036.16228824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47598845 PAW double counting = 82057.45012852 -81660.81871370 entropy T*S EENTRO = 0.01334089 eigenvalues EBANDS = -5198.73747802 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13513314 eV energy without entropy = -846.14847403 energy(sigma->0) = -846.13958010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1779987E-04 (-0.3181256E-06) number of electron 560.0000366 magnetization augmentation part 41.6697311 magnetization Broyden mixing: rms(total) = 0.24266E-03 rms(broyden)= 0.24214E-03 rms(prec ) = 0.30149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8988 8.2694 4.6673 2.9529 2.4712 2.2388 1.0665 1.0665 0.9741 0.9741 1.2564 1.2564 1.1971 1.0831 1.0831 0.9261 0.9261 0.9328 0.8362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78036.23530952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47644653 PAW double counting = 82057.03578557 -81660.40409431 entropy T*S EENTRO = 0.01340849 eigenvalues EBANDS = -5198.66527665 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13515094 eV energy without entropy = -846.14855942 energy(sigma->0) = -846.13962043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1505294E-05 (-0.3734659E-06) number of electron 560.0000366 magnetization augmentation part 41.6697311 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.92671797 -Hartree energ DENC = -78036.28600725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47655946 PAW double counting = 82057.12086602 -81660.48929396 entropy T*S EENTRO = 0.01346354 eigenvalues EBANDS = -5198.61462921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13515244 eV energy without entropy = -846.14861598 energy(sigma->0) = -846.13964029 -------------------------------------------------------------------------------------------------------- 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 -90.1690 2 -90.2222 3 -89.9867 4 -89.9962 5 -89.9118 6 -90.2053 7 -90.2163 8 -90.0730 9 -90.1728 10 -89.8152 11 -89.9749 12 -90.2632 13 -90.1950 14 -90.0304 15 -90.3116 16 -90.2025 17 -90.9068 18 -90.0104 19 -90.1917 20 -90.1754 21 -90.2209 22 -90.1120 23 -90.1046 24 -90.4931 25 -89.9939 26 -90.3942 27 -90.1735 28 -91.0507 29 -90.5422 30 -90.4289 31 -90.1723 32 -75.5134 33 -76.1456 34 -76.1040 35 -75.7555 36 -76.5280 37 -75.9486 38 -76.1008 39 -75.7203 40 -76.0755 41 -76.0172 42 -76.0820 43 -75.4841 44 -76.0838 45 -76.0754 46 -76.0919 47 -76.4305 48 -75.5396 49 -75.8552 50 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1.06302 8.73520 3.43736 0.002640 -0.000809 0.070739 0.81718 8.54004 10.86348 0.344840 -0.139163 0.066705 3.46113 8.49872 5.35635 -0.012293 -0.034481 0.019388 3.33062 8.18882 12.62420 0.010610 0.107486 0.117037 6.04509 1.69179 9.06343 0.020726 -0.035097 -0.103529 8.42924 0.96791 7.22369 0.073779 -0.020633 0.003720 7.91733 1.18874 14.45193 -0.151718 0.113263 0.177044 5.77098 3.59982 3.48316 0.047678 -0.013157 0.098411 5.80366 4.14238 10.80307 -0.291730 0.795171 -0.143899 8.20936 3.39079 5.37960 0.030061 0.032324 0.020726 8.12614 3.44475 12.55946 0.099051 -0.026509 0.139649 6.11699 6.61877 9.02632 -0.063564 -0.060888 0.201941 8.49158 5.89577 7.15046 0.051307 0.032203 0.116466 7.88824 6.38112 15.28786 0.476023 0.241625 0.154866 5.84218 8.47711 3.46119 0.041209 0.002555 0.105772 5.70641 9.01642 10.85556 0.376968 -0.650202 0.644343 8.30775 8.28976 5.30811 0.000375 0.010233 0.001383 8.15405 8.34084 12.77074 0.020733 -0.163305 0.208940 9.39753 3.77994 15.24620 -0.045625 0.051728 0.067287 5.28962 2.17687 15.29409 -0.098456 -0.220931 -0.223637 5.77208 4.93547 16.81991 -0.584009 0.321167 1.259876 0.65333 0.17188 2.42458 -0.010910 -0.007232 -0.019919 0.74994 0.30361 10.27605 -0.118812 0.003459 -0.097919 2.89341 2.36961 6.29161 0.000692 0.034781 -0.016376 2.96166 1.84101 12.94792 0.008720 -0.012493 0.135199 1.46045 2.64167 2.52413 0.009675 0.027382 -0.028495 1.47769 2.71859 9.72552 -0.036471 -0.173023 -0.136122 4.03057 4.79419 6.27937 0.019807 -0.098345 -0.055294 3.47447 4.30782 13.97455 -0.026033 -0.080944 -0.088820 4.48867 3.03385 4.31613 0.046869 -0.019414 -0.041801 4.32554 3.67707 11.26406 -0.445925 -0.605111 1.446012 2.12600 4.26732 4.55778 -0.059857 0.022619 -0.032107 1.89788 3.96501 12.04746 -0.070061 0.042997 -0.091879 2.56083 0.70821 8.35057 0.049718 -0.008677 -0.067701 1.47105 0.70934 14.92864 0.049964 -0.030023 -0.065323 0.09234 1.43359 7.87808 -0.055581 0.017011 -0.080452 8.73459 2.25151 15.41890 -0.066257 -0.036675 -0.024280 0.45069 5.09392 2.57366 -0.007520 0.002730 -0.013489 0.64666 5.15975 10.10701 -0.240009 0.162652 -0.445173 2.96019 7.25541 6.28748 -0.016549 0.073567 -0.058462 3.67280 6.71522 13.18104 -0.022184 -0.042485 -0.152887 1.57142 7.45479 2.50207 0.006611 -0.017573 -0.024493 1.35941 7.60751 9.65855 -0.029881 0.098647 -0.010713 4.06550 9.69238 6.28906 0.021771 -0.056427 -0.030178 3.64128 9.19425 13.86184 -0.022274 0.070116 -0.008646 4.59993 7.91068 4.35144 0.038381 0.002197 -0.026323 4.24174 8.50351 11.33393 0.423511 0.150433 -0.455754 2.23129 9.13437 4.50555 -0.045259 0.023278 -0.026215 1.78566 8.43415 12.17502 -0.191265 0.004927 -0.124746 2.65578 5.64968 8.40041 0.073059 0.026922 -0.112910 0.23574 6.28246 7.66394 -0.032717 0.059387 -0.116175 9.02511 5.27641 15.89312 -0.403330 -0.088064 -0.094733 5.39286 9.64919 2.45196 0.007797 -0.011745 -0.029756 5.56414 0.80571 10.34677 0.093486 -0.050256 0.199195 7.92117 1.92295 6.01240 -0.028318 0.047680 -0.009855 7.62961 1.95148 13.02451 -0.040047 0.055653 -0.024075 6.29447 2.33133 2.54012 -0.011850 0.010319 -0.025277 6.37552 3.18754 9.61375 0.081215 -0.082862 0.125195 8.52188 4.35878 6.64657 -0.009110 -0.113070 -0.085184 8.94875 4.18289 13.73109 -0.105031 -0.016497 -0.110473 9.45771 3.23266 4.35854 0.080546 -0.023956 -0.051022 9.17844 3.20512 11.41567 1.214236 -0.305106 -1.870537 6.93539 3.97313 4.56129 -0.071514 0.017688 -0.037851 6.84118 4.25513 12.05366 -0.066158 0.056182 -0.012534 7.34988 0.97375 8.43341 -0.063842 0.017655 0.025489 6.49277 0.97238 15.26400 -0.048905 0.506976 0.144170 4.90850 1.83569 7.92020 0.041218 0.005516 0.027888 3.84928 1.44737 15.52761 -0.047395 0.102552 -0.015919 5.35614 4.78866 2.48025 -0.008131 0.013242 -0.052318 5.68422 5.66589 10.26642 -0.165973 0.090170 -0.373996 8.00619 6.80270 5.89388 -0.031998 0.059721 -0.047110 8.08707 6.99105 13.74149 -0.278846 0.042135 0.004383 6.33458 7.19421 2.52223 0.007849 0.002056 -0.027074 6.27448 8.11851 9.63065 -0.005829 0.090828 -0.110771 8.62408 9.22829 6.60010 0.009380 -0.054257 -0.034462 8.63183 9.53701 13.90584 -0.110209 -0.059056 -0.000278 9.55504 8.15649 4.28762 0.085610 -0.021676 -0.037129 9.08290 8.09782 11.38952 -0.764445 0.266046 1.786641 7.03777 8.88650 4.49301 -0.086345 0.046643 -0.056147 6.71789 8.84592 12.16476 -0.049304 -0.000104 -0.005725 7.51958 6.08489 8.43223 -0.000409 -0.014121 -0.058109 6.43772 5.65069 15.49951 0.546808 0.596093 -0.446140 5.02470 6.66391 7.83341 -0.025214 0.017449 -0.096529 3.93386 5.99125 15.85287 -0.447685 0.310771 0.238773 5.39802 3.41958 16.32558 -0.423994 -0.750265 -0.304172 5.28212 2.65132 13.70392 0.099686 0.173485 0.001596 8.09315 7.60239 16.37469 -0.119013 0.036137 -0.034663 1.17876 3.56402 15.75875 0.020503 0.039688 0.003572 1.58019 6.31444 14.63629 -0.149126 0.057052 0.032520 6.94239 4.54666 17.91586 0.709444 -0.382144 0.261674 4.79700 5.76437 17.96771 -0.251161 -0.163187 -1.026613 0.96103 1.11568 2.52083 0.002311 -0.016987 -0.003914 1.90207 2.92574 1.70741 0.006844 -0.015959 0.011078 0.89076 5.98822 2.57460 0.007484 0.002313 0.002373 2.00258 7.70348 1.66802 -0.001009 -0.010194 0.027756 5.72800 0.84158 2.53904 0.005448 -0.012478 -0.018882 6.67070 2.59686 1.68494 0.004098 -0.011231 0.013239 5.73064 5.71084 2.54542 0.014755 0.013279 0.001826 6.72419 7.44694 1.66909 0.009475 -0.016281 0.022109 5.98435 2.23556 13.14686 -0.162251 0.039159 0.219286 0.79031 0.15330 14.49658 0.053386 0.045832 0.033692 7.49204 8.36344 16.28439 0.060551 -0.039305 0.046803 1.43928 2.61868 15.79004 -0.013609 0.035111 -0.017465 1.09993 5.99342 15.42286 -0.104486 0.037141 -0.013881 7.73773 5.08273 17.99681 0.285440 0.203541 -0.033492 5.07293 5.71890 18.88923 0.490428 -0.269500 0.172409 3.62310 6.48461 16.67212 0.346744 -0.733008 -1.113294 ----------------------------------------------------------------------------------- total drift: -0.023844 -0.000328 0.061283 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1351524417 eV energy without entropy= -846.1486159840 energy(sigma->0) = -846.13964029 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.979 0.496 2.105 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 0.917 0.463 1.984 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.985 0.500 2.114 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.116 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 0.946 0.470 2.035 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.519 2.130 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.616 0.923 0.448 1.987 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.598 0.887 0.428 1.914 29 0.623 0.953 0.471 2.047 30 0.618 0.948 0.471 2.037 31 0.605 0.916 0.456 1.977 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 4.227 35 1.236 2.976 0.006 4.217 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 2.996 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.235 2.972 0.005 4.212 42 1.234 2.991 0.005 4.230 43 1.236 3.002 0.006 4.243 44 1.235 2.991 0.006 4.232 45 1.239 2.968 0.010 4.217 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 2.993 0.006 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.006 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.233 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.242 2.942 0.006 4.190 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 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.242 2.937 0.006 4.185 77 1.231 3.005 0.005 4.241 78 1.241 2.969 0.007 4.218 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 2.959 0.004 4.191 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 2.947 0.005 4.186 87 1.229 3.009 0.004 4.242 88 1.238 2.958 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.240 2.974 0.006 4.221 93 1.231 3.007 0.005 4.242 94 1.237 2.965 0.008 4.210 95 1.226 2.999 0.004 4.229 96 1.244 2.978 0.010 4.232 97 1.245 2.950 0.011 4.205 98 1.245 2.957 0.011 4.213 99 1.244 2.964 0.011 4.219 100 1.242 2.970 0.011 4.223 101 1.244 2.944 0.010 4.198 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.152 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.158 113 0.147 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.156 0.006 0.000 0.162 116 0.157 0.006 0.000 0.163 117 0.138 0.005 0.000 0.144 -------------------------------------------------- tot 108.09 239.16 16.03 363.27 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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): 1064.039 User time (sec): 871.903 System time (sec): 192.136 Elapsed time (sec): 1064.293 Maximum memory used (kb): 946160. Average memory used (kb): N/A Minor page faults: 296267 Major page faults: 0 Voluntary context switches: 22505