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 2025.06.30 23:33:03 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 1.63 78 1.64 35 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.349 0.537- 43 1.64 35 1.65 39 1.66 41 1.67 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 0.322 0.597 0.617- 39 1.63 99 1.64 51 1.65 94 1.67 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 1.63 59 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.657 0.652- 97 1.64 92 1.65 82 1.67 62 1.68 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 1.65 88 1.68 86 1.71 29 0.965 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.544 0.215 0.651- 95 1.62 78 1.63 96 1.65 76 1.67 31 0.592 0.504 0.716- 100 1.68 95 1.69 92 1.71 101 1.94 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 0.305 0.188 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 0.356 0.442 0.596- 10 1.63 7 1.66 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.67 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.406 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 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 0.376 0.687 0.562- 14 1.62 10 1.65 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 3 1.62 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.866 0.520- 14 1.63 12 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.929 0.542 0.678- 29 1.67 24 1.68 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 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.663- 30 1.63 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 0.719 0.586- 28 1.65 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 0.978 0.593- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.68 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.669 0.574 0.658- 24 1.65 31 1.71 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.397 0.621 0.680- 117 0.99 10 1.67 95 0.564 0.339 0.697- 30 1.62 31 1.69 96 0.543 0.273 0.585- 110 0.98 30 1.65 97 0.830 0.781 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.163 0.648 0.624- 114 0.98 10 1.64 100 0.718 0.461 0.762- 115 0.97 31 1.68 101 0.485 0.603 0.773- 116 0.95 31 1.94 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.614 0.230 0.562- 96 0.98 111 0.082 0.016 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.147 0.268 0.674- 98 0.98 114 0.113 0.615 0.658- 99 0.98 115 0.800 0.514 0.769- 100 0.97 116 0.524 0.583 0.809- 101 0.95 117 0.369 0.677 0.713- 94 0.99 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 0.303689550 0.088930480 0.609214260 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341964690 0.348861130 0.536985050 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.321631820 0.597090970 0.616712480 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341542970 0.840513770 0.538907810 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.813208780 0.121823990 0.616707960 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833909220 0.353319330 0.536141200 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.816789130 0.656812620 0.652058890 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.837074630 0.856148310 0.544981060 0.964588950 0.387832640 0.650640020 0.544096080 0.215298140 0.651422200 0.592076980 0.503795920 0.716161270 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.304667130 0.187757730 0.552579480 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.355885630 0.441564560 0.595935800 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194050310 0.406424080 0.514103980 0.262802610 0.072679470 0.356440280 0.151268840 0.073351540 0.637164180 0.009476160 0.147120430 0.336272340 0.896264540 0.230826100 0.657918660 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.375955690 0.687239620 0.561751920 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373630260 0.943569630 0.591793190 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182827200 0.866278570 0.519665670 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.929329620 0.542131730 0.677984800 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782577370 0.200256420 0.555871100 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917627910 0.429181910 0.586049070 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701816400 0.436526160 0.514546850 0.754273190 0.099930330 0.359976310 0.668116450 0.096594650 0.651177020 0.503729170 0.188385610 0.338070050 0.393738670 0.148432620 0.662766400 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.829271810 0.718698920 0.586004270 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885909600 0.978219140 0.593444560 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689307640 0.907784350 0.519280860 0.771688900 0.624455430 0.359925960 0.669346390 0.574492720 0.657507580 0.515654500 0.683876040 0.334365410 0.396931890 0.620795300 0.679748900 0.564400710 0.338609940 0.697241040 0.543160990 0.273020120 0.585230690 0.830293050 0.780824530 0.699021440 0.121185060 0.365506790 0.672628890 0.162719600 0.648128750 0.623968950 0.718181680 0.461103390 0.762047900 0.485241740 0.602984240 0.772714230 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 0.614356020 0.230254960 0.561516560 0.081584020 0.016317210 0.618771770 0.768833750 0.858760230 0.695136580 0.147260110 0.268439780 0.673818160 0.113439520 0.615018760 0.657586690 0.800246490 0.514358640 0.768535780 0.523826360 0.582670130 0.808858440 0.368938890 0.677258880 0.713146820 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 0.30368955 0.08893048 0.60921426 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34196469 0.34886113 0.53698505 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.32163182 0.59709097 0.61671248 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34154297 0.84051377 0.53890781 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81320878 0.12182399 0.61670796 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83390922 0.35331933 0.53614120 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81678913 0.65681262 0.65205889 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83707463 0.85614831 0.54498106 0.96458895 0.38783264 0.65064002 0.54409608 0.21529814 0.65142220 0.59207698 0.50379592 0.71616127 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30466713 0.18775773 0.55257948 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35588563 0.44156456 0.59593580 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19405031 0.40642408 0.51410398 0.26280261 0.07267947 0.35644028 0.15126884 0.07335154 0.63716418 0.00947616 0.14712043 0.33627234 0.89626454 0.23082610 0.65791866 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37595569 0.68723962 0.56175192 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37363026 0.94356963 0.59179319 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18282720 0.86627857 0.51966567 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92932962 0.54213173 0.67798480 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78257737 0.20025642 0.55587110 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91762791 0.42918191 0.58604907 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70181640 0.43652616 0.51454685 0.75427319 0.09993033 0.35997631 0.66811645 0.09659465 0.65117702 0.50372917 0.18838561 0.33807005 0.39373867 0.14843262 0.66276640 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82927181 0.71869892 0.58600427 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88590960 0.97821914 0.59344456 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68930764 0.90778435 0.51928086 0.77168890 0.62445543 0.35992596 0.66934639 0.57449272 0.65750758 0.51565450 0.68387604 0.33436541 0.39693189 0.62079530 0.67974890 0.56440071 0.33860994 0.69724104 0.54316099 0.27302012 0.58523069 0.83029305 0.78082453 0.69902144 0.12118506 0.36550679 0.67262889 0.16271960 0.64812875 0.62396895 0.71818168 0.46110339 0.76204790 0.48524174 0.60298424 0.77271423 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 0.61435602 0.23025496 0.56151656 0.08158402 0.01631721 0.61877177 0.76883375 0.85876023 0.69513658 0.14726011 0.26843978 0.67381816 0.11343952 0.61501876 0.65758669 0.80024649 0.51435864 0.76853578 0.52382636 0.58267013 0.80885844 0.36893889 0.67725888 0.71314682 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95924816 0.86656705 14.27247673 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33221337 3.39941449 12.58031392 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.13408338 5.81824548 14.44814263 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32810399 8.19023514 12.62535972 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92416658 1.18709194 14.44803674 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12587829 3.44285661 12.56054447 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.95905466 6.40019235 15.27622702 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15672306 8.34258310 12.76764188 9.39926340 3.77916535 15.24298618 5.30184631 2.09793397 15.26131085 5.76938756 4.90914866 16.77799706 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96877401 1.82957140 12.94565523 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.46786346 4.30274637 13.96139322 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89088832 3.96032629 12.04426353 2.56083273 0.70821201 8.35056882 1.47401198 0.71476088 14.92727852 0.09233874 1.43358855 7.87808077 8.73348848 2.24924338 15.41350783 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.66343255 6.69668277 13.16054422 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64077282 9.19444442 13.86434148 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78152674 8.44129560 12.17456102 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.05568520 5.28270506 15.88361094 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62568432 1.95136264 13.02277025 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94166000 4.18208587 13.72977008 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83872358 4.25365059 12.05463895 7.34987933 0.97375311 8.43340980 6.51034049 0.94124918 15.25556685 4.90849823 1.83568967 7.92019695 3.83671560 1.44637495 15.52707913 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.08068988 7.00323226 13.72872052 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63258663 9.53208033 13.90302925 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71683422 8.84574120 12.16554582 7.51958358 6.08489354 8.43223021 6.52232542 5.59804090 15.40387718 5.02470246 6.66390697 7.83340583 3.86783135 6.04922806 15.92493971 5.49970113 3.29952361 16.33473997 5.29273450 2.66039542 13.71059733 8.09064117 7.60860408 16.37645061 1.18086600 3.56161512 15.75813439 1.58559185 6.31557394 14.61814489 6.99819211 4.49313899 17.85301435 4.72835079 5.87567139 18.10290171 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 5.98648165 2.24367801 13.15503028 0.79498080 0.15900012 14.49638702 7.49176209 8.36803448 16.28543735 1.43494964 2.61576312 15.78599623 1.10539098 5.99293960 15.40573055 7.79785788 5.01207518 18.00501032 5.10433168 5.67772420 18.94967670 3.59505860 6.59942725 16.70737549 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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) : 0.4228482E+04 (-0.2385296E+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 = 45986.37506876 -Hartree energ DENC = -76108.21721677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22094664 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01405597 eigenvalues EBANDS = -1921.97095025 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.48182076 eV energy without entropy = 4228.46776478 energy(sigma->0) = 4228.47713543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4652167E+04 (-0.4555160E+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 = 45986.37506876 -Hartree energ DENC = -76108.21721677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22094664 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02099103 eigenvalues EBANDS = -6574.14501159 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.68530553 eV energy without entropy = -423.70629656 energy(sigma->0) = -423.69230254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5176159E+03 (-0.5152895E+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 = 45986.37506876 -Hartree energ DENC = -76108.21721677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22094664 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01226265 eigenvalues EBANDS = -7091.75215612 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.30117843 eV energy without entropy = -941.31344108 energy(sigma->0) = -941.30526598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1248124E+02 (-0.1243319E+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 = 45986.37506876 -Hartree energ DENC = -76108.21721677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22094664 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01221081 eigenvalues EBANDS = -7104.23334507 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.78241923 eV energy without entropy = -953.79463004 energy(sigma->0) = -953.78648950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4123331E+00 (-0.4117953E+00) number of electron 560.0000444 magnetization augmentation part 51.8719431 magnetization Broyden mixing: rms(total) = 0.80913E+01 rms(broyden)= 0.80857E+01 rms(prec ) = 0.84046E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -76108.21721677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22094664 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01219004 eigenvalues EBANDS = -7104.64565739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.19475232 eV energy without entropy = -954.20694236 energy(sigma->0) = -954.19881567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079850E+03 (-0.4712738E+02) number of electron 560.0000378 magnetization augmentation part 42.1889394 magnetization Broyden mixing: rms(total) = 0.37438E+01 rms(broyden)= 0.37415E+01 rms(prec ) = 0.37767E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1289 1.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77419.82097916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.01041987 PAW double counting = 45696.79956095 -45300.06375949 entropy T*S EENTRO = 0.01216626 eigenvalues EBANDS = -5745.23942076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20977258 eV energy without entropy = -846.22193884 energy(sigma->0) = -846.21382800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4480996E+00 (-0.1433391E+01) number of electron 560.0000376 magnetization augmentation part 41.5328576 magnetization Broyden mixing: rms(total) = 0.14592E+01 rms(broyden)= 0.14590E+01 rms(prec ) = 0.14876E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 1.2725 1.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77629.66956402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.79868271 PAW double counting = 64977.35539806 -64580.20658417 entropy T*S EENTRO = 0.01251083 eigenvalues EBANDS = -5546.14435614 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.76167298 eV energy without entropy = -845.77418381 energy(sigma->0) = -845.76584326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3465162E+00 (-0.9367214E-01) number of electron 560.0000377 magnetization augmentation part 41.7358016 magnetization Broyden mixing: rms(total) = 0.59959E+00 rms(broyden)= 0.59958E+00 rms(prec ) = 0.61738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 1.0835 1.0835 2.5053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77733.35633959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.75993629 PAW double counting = 74809.82318432 -74412.72768884 entropy T*S EENTRO = 0.01266318 eigenvalues EBANDS = -5446.01915194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.41515683 eV energy without entropy = -845.42782001 energy(sigma->0) = -845.41937789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6211266E-01 (-0.4250132E-01) number of electron 560.0000377 magnetization augmentation part 41.6650594 magnetization Broyden mixing: rms(total) = 0.87835E-01 rms(broyden)= 0.87791E-01 rms(prec ) = 0.10019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 2.5136 1.3603 1.0308 1.0308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77866.25859154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.64117494 PAW double counting = 82627.81746861 -82231.26544037 entropy T*S EENTRO = 0.01255205 eigenvalues EBANDS = -5318.39244760 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.35304416 eV energy without entropy = -845.36559621 energy(sigma->0) = -845.35722818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3377907E-02 (-0.6500714E-02) number of electron 560.0000377 magnetization augmentation part 41.6257704 magnetization Broyden mixing: rms(total) = 0.57521E-01 rms(broyden)= 0.57492E-01 rms(prec ) = 0.68098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 2.5583 1.6846 1.0208 1.0208 0.7318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77892.04528390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16198171 PAW double counting = 82171.96102786 -81775.37594149 entropy T*S EENTRO = 0.01223058 eigenvalues EBANDS = -5293.15592077 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.34966626 eV energy without entropy = -845.36189684 energy(sigma->0) = -845.35374312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.5609264E-02 (-0.7363221E-03) number of electron 560.0000377 magnetization augmentation part 41.6364594 magnetization Broyden mixing: rms(total) = 0.30703E-01 rms(broyden)= 0.30699E-01 rms(prec ) = 0.42199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.5012 2.2610 1.0191 1.0191 1.0204 1.0204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77908.24312457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.33027674 PAW double counting = 81945.62417279 -81548.94979104 entropy T*S EENTRO = 0.01223641 eigenvalues EBANDS = -5277.21006707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.34405699 eV energy without entropy = -845.35629340 energy(sigma->0) = -845.34813580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.4621187E-02 (-0.6633311E-03) number of electron 560.0000377 magnetization augmentation part 41.6367595 magnetization Broyden mixing: rms(total) = 0.12207E-01 rms(broyden)= 0.12195E-01 rms(prec ) = 0.23550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 2.9847 2.5122 1.1554 1.1554 0.9256 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77928.74581233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47623208 PAW double counting = 81641.32497350 -81244.58573668 entropy T*S EENTRO = 0.01232837 eigenvalues EBANDS = -5256.91366049 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33943581 eV energy without entropy = -845.35176417 energy(sigma->0) = -845.34354526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.9229853E-04 (-0.4570276E-03) number of electron 560.0000377 magnetization augmentation part 41.6416168 magnetization Broyden mixing: rms(total) = 0.14121E-01 rms(broyden)= 0.14114E-01 rms(prec ) = 0.19136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 3.1058 2.5359 1.1431 1.1431 1.1763 1.1763 0.8850 0.8850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77947.02193325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.57608146 PAW double counting = 81539.97399240 -81143.18428349 entropy T*S EENTRO = 0.01226669 eigenvalues EBANDS = -5238.78770706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33934351 eV energy without entropy = -845.35161020 energy(sigma->0) = -845.34343240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3292190E-02 (-0.3174778E-03) number of electron 560.0000377 magnetization augmentation part 41.6396425 magnetization Broyden mixing: rms(total) = 0.94284E-02 rms(broyden)= 0.94185E-02 rms(prec ) = 0.12869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 3.3107 2.5224 1.8362 1.0561 1.0561 1.0457 0.8998 0.9981 0.9981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77957.24461603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.61118175 PAW double counting = 81602.64029975 -81205.85579626 entropy T*S EENTRO = 0.01222040 eigenvalues EBANDS = -5228.59816505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.34263570 eV energy without entropy = -845.35485610 energy(sigma->0) = -845.34670916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3724584E-02 (-0.7590878E-04) number of electron 560.0000377 magnetization augmentation part 41.6385743 magnetization Broyden mixing: rms(total) = 0.36527E-02 rms(broyden)= 0.36486E-02 rms(prec ) = 0.63204E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7534 5.1353 2.8128 2.4681 1.0650 1.0650 1.1053 1.1053 0.8987 0.9395 0.9395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77965.89126909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63797469 PAW double counting = 81664.71195533 -81267.93116399 entropy T*S EENTRO = 0.01226623 eigenvalues EBANDS = -5219.97836320 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.34636028 eV energy without entropy = -845.35862651 energy(sigma->0) = -845.35044902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3520616E-02 (-0.7249065E-04) number of electron 560.0000377 magnetization augmentation part 41.6370010 magnetization Broyden mixing: rms(total) = 0.36505E-02 rms(broyden)= 0.36478E-02 rms(prec ) = 0.43035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7773 5.8100 2.8010 2.4988 1.0672 1.0672 1.3479 1.0390 1.0390 1.0312 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77973.69730516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.65540568 PAW double counting = 81703.15289072 -81306.37745557 entropy T*S EENTRO = 0.01226971 eigenvalues EBANDS = -5212.18792603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.34988090 eV energy without entropy = -845.36215061 energy(sigma->0) = -845.35397080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1350047E-02 (-0.2637649E-04) number of electron 560.0000377 magnetization augmentation part 41.6370497 magnetization Broyden mixing: rms(total) = 0.24096E-02 rms(broyden)= 0.24076E-02 rms(prec ) = 0.28452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 5.9936 2.7863 2.4865 1.6239 1.0756 1.0756 1.0319 1.0319 0.9766 0.9766 0.8904 0.4844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77974.85476235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.65204344 PAW double counting = 81688.07050758 -81291.29464548 entropy T*S EENTRO = 0.01226327 eigenvalues EBANDS = -5211.02887715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.35123095 eV energy without entropy = -845.36349421 energy(sigma->0) = -845.35531870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) :-0.6129903E-03 (-0.2383205E-05) number of electron 560.0000377 magnetization augmentation part 41.6372697 magnetization Broyden mixing: rms(total) = 0.16007E-02 rms(broyden)= 0.16005E-02 rms(prec ) = 0.19557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8488 6.9885 2.9936 2.6070 2.3562 0.9900 0.9900 1.1156 1.1156 1.0466 1.0466 0.9503 0.9173 0.9173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77975.19754950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64807407 PAW double counting = 81676.97999480 -81280.20355237 entropy T*S EENTRO = 0.01226057 eigenvalues EBANDS = -5210.68331126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.35184394 eV energy without entropy = -845.36410451 energy(sigma->0) = -845.35593079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.7002085E-03 (-0.4909084E-05) number of electron 560.0000377 magnetization augmentation part 41.6376306 magnetization Broyden mixing: rms(total) = 0.67218E-03 rms(broyden)= 0.67122E-03 rms(prec ) = 0.83253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8567 7.5202 3.4520 2.6340 2.4436 1.0245 1.0245 1.2144 1.0782 1.0782 1.0284 0.9151 0.9151 0.8327 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77975.67047637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64328435 PAW double counting = 81672.47339906 -81275.69699692 entropy T*S EENTRO = 0.01226359 eigenvalues EBANDS = -5210.20625760 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.35254414 eV energy without entropy = -845.36480773 energy(sigma->0) = -845.35663201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2139 total energy-change (2. order) :-0.1384831E-03 (-0.2172829E-05) number of electron 560.0000377 magnetization augmentation part 41.6376133 magnetization Broyden mixing: rms(total) = 0.57422E-03 rms(broyden)= 0.57363E-03 rms(prec ) = 0.65968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8510 7.8116 3.6983 2.7285 2.4415 1.4287 0.9694 0.9694 1.1068 1.1068 1.0191 1.0191 0.9312 0.9312 0.8014 0.8014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77975.76374573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64368010 PAW double counting = 81673.03663790 -81276.26063609 entropy T*S EENTRO = 0.01226616 eigenvalues EBANDS = -5210.11312471 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.35268263 eV energy without entropy = -845.36494879 energy(sigma->0) = -845.35677135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5981168E-04 (-0.5303710E-06) number of electron 560.0000377 magnetization augmentation part 41.6375818 magnetization Broyden mixing: rms(total) = 0.45468E-03 rms(broyden)= 0.45461E-03 rms(prec ) = 0.50601E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8739 7.8862 4.0101 2.7928 2.4309 1.9849 1.0063 1.0063 1.1883 1.1883 1.0445 1.0445 0.9340 0.9340 0.8592 0.8364 0.8364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77975.76047950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64461484 PAW double counting = 81673.68013201 -81276.90377116 entropy T*S EENTRO = 0.01226680 eigenvalues EBANDS = -5210.11774517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.35274244 eV energy without entropy = -845.36500924 energy(sigma->0) = -845.35683137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3355430E-04 (-0.3561232E-06) number of electron 560.0000377 magnetization augmentation part 41.6375514 magnetization Broyden mixing: rms(total) = 0.22515E-03 rms(broyden)= 0.22503E-03 rms(prec ) = 0.25612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8743 7.9991 4.3519 2.8271 2.4864 2.0393 1.0236 1.0236 1.1368 1.1368 1.1314 1.1314 1.0780 0.9443 0.9443 0.9546 0.8268 0.8268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77975.73835295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64533002 PAW double counting = 81675.05197142 -81278.27527539 entropy T*S EENTRO = 0.01226580 eigenvalues EBANDS = -5210.14095463 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.35277599 eV energy without entropy = -845.36504179 energy(sigma->0) = -845.35686459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.9043943E-05 (-0.1331838E-06) number of electron 560.0000377 magnetization augmentation part 41.6375514 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45986.37506876 -Hartree energ DENC = -77975.74392643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64583260 PAW double counting = 81675.18221356 -81278.40554999 entropy T*S EENTRO = 0.01226529 eigenvalues EBANDS = -5210.13585982 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.35278504 eV energy without entropy = -845.36505033 energy(sigma->0) = -845.35687347 -------------------------------------------------------------------------------------------------------- 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 -90.2063 2 -90.2446 3 -90.0839 4 -89.9921 5 -89.9656 6 -90.2140 7 -90.3297 8 -90.1070 9 -90.1933 10 -90.0193 11 -89.9694 12 -90.2889 13 -90.2028 14 -90.1049 15 -90.3435 16 -90.2232 17 -90.9662 18 -90.0055 19 -90.2434 20 -90.1836 21 -90.2491 22 -90.1393 23 -90.1239 24 -90.4613 25 -89.9880 26 -90.4202 27 -90.1805 28 -91.0261 29 -90.6135 30 -90.3722 31 -90.7930 32 -75.5028 33 -76.1792 34 -76.1201 35 -75.9238 36 -76.5171 37 -76.0057 38 -76.1156 39 -75.7196 40 -76.0772 41 -76.1329 42 -76.0846 43 -75.6439 44 -76.1151 45 -76.1911 46 -76.1195 47 -76.4953 48 -75.5297 49 -75.9028 50 -76.0757 51 -75.9025 52 -76.4975 53 -76.1094 54 -76.1289 55 -76.0893 56 -76.0673 57 -76.1686 58 -76.0669 59 -76.2045 60 -76.0530 61 -76.0149 62 -76.2879 63 -75.5319 64 -76.3630 65 -76.1030 66 -76.7131 67 -76.5642 68 -76.2953 69 -76.0837 70 -76.3790 71 -76.0868 72 -76.1931 73 -76.0691 74 -76.3537 75 -76.1834 76 -76.5606 77 -76.2098 78 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----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.007393 0.080874 0.160598 3.59852 1.21201 7.19910 -0.069033 -0.057731 0.016225 2.95925 0.86657 14.27248 -0.056516 -0.043732 -0.108743 0.93550 3.87752 3.50982 -0.001638 -0.036254 0.053704 0.86725 3.72603 10.84013 -0.115183 0.410301 -0.460760 3.38170 3.61775 5.35951 -0.005223 0.016349 -0.003362 3.33221 3.39941 12.58031 0.058036 0.268009 0.358540 1.21249 6.15458 8.95201 -0.095020 -0.197081 0.273162 3.65594 6.08705 7.18763 -0.017844 0.009552 0.121840 3.13408 5.81825 14.44814 -0.238126 0.148860 -0.297595 1.06302 8.73520 3.43736 0.003471 -0.002079 0.047287 0.81718 8.54004 10.86348 0.275918 -0.129354 -0.001676 3.46113 8.49872 5.35635 -0.012591 -0.034953 -0.004578 3.32810 8.19024 12.62536 0.031466 -0.206785 0.081907 6.04509 1.69179 9.06343 0.028777 -0.043958 -0.124186 8.42924 0.96791 7.22369 0.069285 -0.024733 -0.018450 7.92417 1.18709 14.44804 0.033541 -0.003736 -0.034041 5.77098 3.59982 3.48316 0.047792 -0.011219 0.074763 5.80366 4.14238 10.80307 -0.210396 0.828342 -0.150329 8.20936 3.39079 5.37960 0.029320 0.034974 -0.002125 8.12588 3.44286 12.56054 -0.052034 0.034133 0.003533 6.11699 6.61877 9.02632 -0.062481 -0.056997 0.189825 8.49158 5.89577 7.15046 0.044679 0.031094 0.096373 7.95905 6.40019 15.27623 -0.554375 -0.204838 0.071183 5.84218 8.47711 3.46119 0.041364 0.001823 0.081315 5.70641 9.01642 10.85556 0.397759 -0.667480 0.661104 8.30775 8.28976 5.30811 -0.000346 0.012292 -0.021672 8.15672 8.34258 12.76764 -0.049703 0.006670 0.027164 9.39926 3.77917 15.24299 -0.022289 0.036740 0.049171 5.30185 2.09793 15.26131 -0.049394 0.712550 0.436370 5.76939 4.90915 16.77800 0.285893 0.397450 1.420407 0.65333 0.17188 2.42458 -0.010831 -0.008637 -0.011377 0.74994 0.30361 10.27605 -0.118423 0.026259 -0.110830 2.89341 2.36961 6.29161 0.000553 0.028967 -0.003496 2.96877 1.82957 12.94566 -0.008157 0.030847 0.023099 1.46045 2.64167 2.52413 0.008487 0.030503 -0.020433 1.47769 2.71859 9.72552 -0.021328 -0.161962 -0.119658 4.03057 4.79419 6.27937 0.019733 -0.093502 -0.043791 3.46786 4.30275 13.96139 0.042537 0.125821 0.167916 4.48867 3.03385 4.31613 0.040959 -0.019774 -0.029699 4.32554 3.67707 11.26406 -0.471356 -0.664988 1.314067 2.12600 4.26732 4.55778 -0.054019 0.021852 -0.020123 1.89089 3.96033 12.04426 0.009169 0.019012 0.016329 2.56083 0.70821 8.35057 0.044573 -0.004429 -0.053438 1.47401 0.71476 14.92728 -0.059207 -0.020885 0.000992 0.09234 1.43359 7.87808 -0.045905 0.022095 -0.067142 8.73349 2.24924 15.41351 0.009948 0.017867 0.018201 0.45069 5.09392 2.57366 -0.007544 -0.000445 -0.004698 0.64666 5.15975 10.10701 -0.230392 0.146234 -0.425320 2.96019 7.25541 6.28748 -0.016885 0.067774 -0.046662 3.66343 6.69668 13.16054 0.010050 0.163065 0.234130 1.57142 7.45479 2.50207 0.004850 -0.013919 -0.015387 1.35941 7.60751 9.65855 -0.026104 0.097866 0.000729 4.06550 9.69238 6.28906 0.021512 -0.049097 -0.017628 3.64077 9.19444 13.86434 -0.008902 0.013408 0.011024 4.59993 7.91068 4.35144 0.032392 0.002311 -0.013752 4.24174 8.50351 11.33393 0.362062 0.161995 -0.391323 2.23129 9.13437 4.50555 -0.039424 0.023318 -0.013851 1.78153 8.44130 12.17456 -0.031473 -0.006208 -0.013771 2.65578 5.64968 8.40041 0.066474 0.022854 -0.099713 0.23574 6.28246 7.66394 -0.025351 0.058266 -0.103081 9.05569 5.28271 15.88361 -0.016207 -0.013160 0.042555 5.39286 9.64919 2.45196 0.008506 -0.013184 -0.020097 5.56414 0.80571 10.34677 0.085432 -0.038295 0.200041 7.92117 1.92295 6.01240 -0.027342 0.042720 0.001352 7.62568 1.95136 13.02277 0.008526 -0.037365 0.026127 6.29447 2.33133 2.54012 -0.012289 0.013328 -0.017512 6.37552 3.18754 9.61375 0.066902 -0.080828 0.133346 8.52188 4.35878 6.64657 -0.007557 -0.108321 -0.074292 8.94166 4.18209 13.72977 0.032133 0.019663 0.021306 9.45771 3.23266 4.35854 0.074916 -0.025389 -0.039720 9.17844 3.20512 11.41567 1.199054 -0.311487 -1.851809 6.93539 3.97313 4.56129 -0.065564 0.016894 -0.026380 6.83872 4.25365 12.05464 -0.028915 0.012417 -0.032429 7.34988 0.97375 8.43341 -0.068875 0.020723 0.035638 6.51034 0.94125 15.25557 -0.080777 0.039771 0.036155 4.90850 1.83569 7.92020 0.043714 0.008280 0.039293 3.83672 1.44637 15.52708 0.086287 -0.052200 0.036675 5.35614 4.78866 2.48025 -0.007313 0.009568 -0.042346 5.68422 5.66589 10.26642 -0.180877 0.065846 -0.364446 8.00619 6.80270 5.89388 -0.030583 0.054810 -0.036325 8.08069 7.00323 13.72872 0.046818 -0.043143 0.048956 6.33458 7.19421 2.52223 0.007400 0.005550 -0.017851 6.27448 8.11851 9.63065 -0.008242 0.092464 -0.109369 8.62408 9.22829 6.60010 0.010589 -0.047721 -0.022743 8.63259 9.53208 13.90303 -0.010096 0.079297 0.028605 9.55504 8.15649 4.28762 0.079657 -0.022742 -0.025480 9.08290 8.09782 11.38952 -0.713185 0.278206 1.687905 7.03777 8.88650 4.49301 -0.080363 0.046458 -0.044151 6.71683 8.84574 12.16555 -0.039839 0.021536 -0.030954 7.51958 6.08489 8.43223 -0.003218 -0.013848 -0.049790 6.52233 5.59804 15.40388 -0.859178 0.094326 0.984281 5.02470 6.66391 7.83341 -0.023232 0.017020 -0.088786 3.86783 6.04923 15.92494 0.466649 -0.422805 -0.561909 5.49970 3.29952 16.33474 -0.638220 0.975272 0.024044 5.29273 2.66040 13.71060 -0.074773 -0.031261 -0.021593 8.09064 7.60860 16.37645 0.085874 0.004936 0.038158 1.18087 3.56162 15.75813 -0.036061 0.023568 -0.030936 1.58559 6.31557 14.61814 -0.003801 -0.041422 0.100519 6.99819 4.49314 17.85301 -0.334793 0.016001 -0.012770 4.72835 5.87567 18.10290 0.874824 -1.270485 -3.434941 0.96103 1.11568 2.52083 0.002364 -0.016607 -0.006018 1.90207 2.92574 1.70741 0.007103 -0.015765 0.007717 0.89076 5.98822 2.57460 0.008143 0.003981 -0.000304 2.00258 7.70348 1.66802 -0.000493 -0.010897 0.023346 5.72800 0.84158 2.53904 0.005140 -0.012536 -0.021124 6.67070 2.59686 1.68494 0.003367 -0.011215 0.010381 5.73064 5.71084 2.54542 0.014630 0.014690 -0.001006 6.72419 7.44694 1.66909 0.008327 -0.016530 0.017908 5.98648 2.24368 13.15503 0.026675 -0.027442 -0.061268 0.79498 0.15900 14.49639 -0.019084 -0.000644 -0.001711 7.49176 8.36803 16.28544 -0.009083 0.018083 -0.000694 1.43495 2.61576 15.78600 0.017912 -0.019163 -0.001379 1.10539 5.99294 15.40573 -0.083095 0.050346 -0.023132 7.79786 5.01208 18.00501 -0.018801 0.355949 -0.122198 5.10433 5.67772 18.94968 0.793908 -0.389291 1.194896 3.59506 6.59943 16.70738 0.191293 -0.653511 -0.702005 ----------------------------------------------------------------------------------- total drift: -0.015410 -0.020688 0.050216 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.3527850369 eV energy without entropy= -845.3650503285 energy(sigma->0) = -845.35687347 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.988 0.505 2.124 4 0.627 0.982 0.503 2.113 5 0.623 0.995 0.529 2.147 6 0.619 0.975 0.509 2.103 7 0.603 0.918 0.464 1.985 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.962 0.481 2.066 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.626 0.993 0.522 2.140 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 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 0.617 0.931 0.455 2.003 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 0.600 0.896 0.437 1.934 29 0.622 0.951 0.469 2.042 30 0.624 0.968 0.489 2.080 31 0.592 0.795 0.342 1.729 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 2.979 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.234 2.988 0.006 4.228 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 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 2.981 0.006 4.226 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.242 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 1.241 2.951 0.006 4.198 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.990 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 2.999 0.007 4.247 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 4.242 75 1.232 3.004 0.005 4.241 76 1.241 2.952 0.007 4.200 77 1.231 3.005 0.005 4.241 78 1.244 2.973 0.008 4.224 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 1.229 2.968 0.004 4.201 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 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.241 2.940 0.006 4.186 93 1.231 3.007 0.005 4.242 94 1.231 2.965 0.008 4.204 95 1.229 2.971 0.004 4.204 96 1.246 2.980 0.011 4.237 97 1.243 2.956 0.011 4.209 98 1.246 2.956 0.011 4.213 99 1.245 2.959 0.011 4.215 100 1.242 2.952 0.010 4.204 101 1.257 2.872 0.010 4.139 102 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 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.155 0.006 0.000 0.161 116 0.164 0.006 0.000 0.171 117 0.139 0.005 0.000 0.145 -------------------------------------------------- tot 108.10 238.96 15.94 363.00 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1017.909 User time (sec): 831.627 System time (sec): 186.282 Elapsed time (sec): 1018.166 Maximum memory used (kb): 941776. Average memory used (kb): N/A Minor page faults: 293548 Major page faults: 0 Voluntary context switches: 21398