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 17:38:53 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 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.59 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 0.341 0.348 0.537- 39 1.63 43 1.64 35 1.65 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 0.317 0.595 0.614- 39 1.61 51 1.63 99 1.63 94 1.65 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.842 0.539- 57 1.61 51 1.61 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 0.809 0.125 0.618- 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 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.813 0.660 0.654- 92 1.63 97 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 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.539 0.226 0.653- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.594 0.505 0.719- 95 1.64 92 1.66 101 1.68 100 1.69 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.303 0.187 0.552- 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 0.353 0.440 0.595- 10 1.61 7 1.63 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 1.59 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.150 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.232 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 0.373 0.688 0.561- 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 0.945 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 0.182 0.867 0.520- 12 1.63 14 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.923 0.541 0.679- 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 0.781 0.201 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 0.430 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.58 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.438 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.665 0.109 0.653- 17 1.65 30 1.68 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.391 0.152 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 0.825 0.719 0.588- 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 0.879 0.979 0.595- 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 1.70 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 0.664 0.587 0.664- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.608 0.673- 117 0.96 10 1.65 95 0.551 0.350 0.698- 30 1.61 31 1.64 96 0.541 0.277 0.585- 110 0.98 30 1.66 97 0.836 0.786 0.700- 112 0.97 24 1.65 98 0.120 0.369 0.673- 113 0.98 29 1.63 99 0.161 0.650 0.625- 114 0.98 10 1.63 100 0.721 0.466 0.765- 115 0.97 31 1.69 101 0.490 0.583 0.766- 116 0.97 31 1.68 102 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 0.611 0.230 0.563- 96 0.98 111 0.081 0.016 0.619- 45 0.98 112 0.771 0.861 0.697- 97 0.97 113 0.147 0.272 0.674- 98 0.98 114 0.112 0.615 0.658- 99 0.98 115 0.799 0.528 0.766- 100 0.97 116 0.528 0.583 0.804- 101 0.97 117 0.372 0.654 0.707- 94 0.96 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 0.302487910 0.089393170 0.609216910 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341392710 0.347909950 0.536638320 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.316692270 0.595023960 0.613639950 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340696870 0.841994990 0.538799280 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.809495000 0.124526130 0.617834970 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833690700 0.353598670 0.536150730 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.812760570 0.659522680 0.654062110 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835320910 0.855685760 0.545633220 0.962928720 0.388820570 0.650987890 0.538912420 0.226025600 0.652665170 0.593737140 0.504989970 0.718613960 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.302971610 0.187060370 0.552278680 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.352504720 0.440295700 0.594535110 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193603400 0.406176500 0.513936260 0.262802610 0.072679470 0.356440280 0.150232090 0.073024210 0.637264610 0.009476160 0.147120430 0.336272340 0.897287440 0.231543280 0.658370280 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.372594550 0.688242700 0.560629490 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.374062510 0.945176360 0.591514950 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.181702090 0.867449310 0.519822610 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.923386200 0.541379920 0.678854080 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.781008830 0.201482250 0.556489790 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918080460 0.429649650 0.586068580 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701924190 0.437529280 0.514519540 0.754273190 0.099930330 0.359976310 0.664596540 0.108622580 0.653432250 0.503729170 0.188385610 0.338070050 0.391430420 0.151810720 0.662796820 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825101040 0.719238170 0.587525340 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.879212950 0.978981910 0.595031600 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688680870 0.907638780 0.519458830 0.771688900 0.624455430 0.359925960 0.664183260 0.587473060 0.664090570 0.515654500 0.683876040 0.334365410 0.405174920 0.607925440 0.673387680 0.550791460 0.349689540 0.697813040 0.540642770 0.277169200 0.585301060 0.836461710 0.785572040 0.699840400 0.120078100 0.368872650 0.672719920 0.160566690 0.649850340 0.624868970 0.720723530 0.465598720 0.764669470 0.489635590 0.583170950 0.765618150 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 0.611309530 0.230141300 0.562513760 0.080683700 0.015851030 0.618921990 0.771142630 0.860835780 0.696699140 0.147312550 0.272133730 0.673941460 0.112201270 0.615453280 0.658442580 0.798874880 0.527554340 0.766153870 0.527820910 0.583461970 0.803858430 0.372160110 0.654317980 0.706842100 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 0.30248791 0.08939317 0.60921691 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34139271 0.34790995 0.53663832 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31669227 0.59502396 0.61363995 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34069687 0.84199499 0.53879928 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80949500 0.12452613 0.61783497 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83369070 0.35359867 0.53615073 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81276057 0.65952268 0.65406211 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83532091 0.85568576 0.54563322 0.96292872 0.38882057 0.65098789 0.53891242 0.22602560 0.65266517 0.59373714 0.50498997 0.71861396 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30297161 0.18706037 0.55227868 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35250472 0.44029570 0.59453511 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19360340 0.40617650 0.51393626 0.26280261 0.07267947 0.35644028 0.15023209 0.07302421 0.63726461 0.00947616 0.14712043 0.33627234 0.89728744 0.23154328 0.65837028 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37259455 0.68824270 0.56062949 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37406251 0.94517636 0.59151495 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18170209 0.86744931 0.51982261 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92338620 0.54137992 0.67885408 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78100883 0.20148225 0.55648979 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91808046 0.42964965 0.58606858 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70192419 0.43752928 0.51451954 0.75427319 0.09993033 0.35997631 0.66459654 0.10862258 0.65343225 0.50372917 0.18838561 0.33807005 0.39143042 0.15181072 0.66279682 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82510104 0.71923817 0.58752534 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87921295 0.97898191 0.59503160 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68868087 0.90763878 0.51945883 0.77168890 0.62445543 0.35992596 0.66418326 0.58747306 0.66409057 0.51565450 0.68387604 0.33436541 0.40517492 0.60792544 0.67338768 0.55079146 0.34968954 0.69781304 0.54064277 0.27716920 0.58530106 0.83646171 0.78557204 0.69984040 0.12007810 0.36887265 0.67271992 0.16056669 0.64985034 0.62486897 0.72072353 0.46559872 0.76466947 0.48963559 0.58317095 0.76561815 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 0.61130953 0.23014130 0.56251376 0.08068370 0.01585103 0.61892199 0.77114263 0.86083578 0.69669914 0.14731255 0.27213373 0.67394146 0.11220127 0.61545328 0.65844258 0.79887488 0.52755434 0.76615387 0.52782091 0.58346197 0.80385843 0.37216011 0.65431798 0.70684210 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94753899 0.87107565 14.27253882 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.32663981 3.39014588 12.57219084 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.08595082 5.79810387 14.37616038 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.31985932 8.20466862 12.62281712 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88797832 1.21342246 14.47443997 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12374896 3.44557859 12.56076773 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.91979908 6.42660004 15.32315781 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.13963425 8.33807586 12.78292048 9.38308558 3.78879206 15.25113597 5.25133507 2.20246577 15.29043075 5.78556469 4.92078386 16.83545790 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95225232 1.82277610 12.93860819 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.43491879 4.29038220 13.92857831 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88653348 3.95791379 12.04033424 2.56083273 0.70821201 8.35056882 1.46390956 0.71157127 14.92963136 0.09233874 1.43358855 7.87808077 8.74345595 2.25623181 15.42408824 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.63068053 6.70645711 13.13424829 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64498480 9.21010091 13.85782296 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77056331 8.45270366 12.17823776 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.99777062 5.27537918 15.90397615 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.61039996 1.96330752 13.03726472 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94606979 4.18664368 13.73022715 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83977392 4.26342531 12.05399914 7.34987933 0.97375311 8.43340980 6.47604136 1.05845318 15.30840165 4.90849823 1.83568967 7.92019695 3.81422327 1.47929224 15.52779180 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.04004857 7.00848688 13.76435566 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.56733233 9.53951301 13.94020991 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71072678 8.84432272 12.16971524 7.51958358 6.08489354 8.43223021 6.47201422 5.72452549 15.55810136 5.02470246 6.66390697 7.83340583 3.94815408 5.92382002 15.77591108 5.36708824 3.40748678 16.34814060 5.26819616 2.70082538 13.71224594 8.15075057 7.65486534 16.39563694 1.17007943 3.59441314 15.76026702 1.56461321 6.33234967 14.63923027 7.02296071 4.53694292 17.91443165 4.77116587 5.68260435 17.93665702 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 5.95679568 2.24257047 13.17839236 0.78620779 0.15445751 14.49990633 7.51426055 8.38825931 16.32204451 1.43546063 2.65175815 15.78888486 1.09332508 5.99717371 15.42578206 7.78449247 5.14065831 17.94920770 5.14325585 5.68544014 18.83253806 3.62644720 6.37588378 16.55967053 -------------------------------------------------------------------------------------------------------- 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 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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 1362 (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) : 0.4237949E+04 (-0.2386356E+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 = 46036.87298305 -Hartree energ DENC = -76142.81748139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08322238 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01897412 eigenvalues EBANDS = -1929.23074595 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.94892038 eV energy without entropy = 4237.96789450 energy(sigma->0) = 4237.95524508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4666861E+04 (-0.4569088E+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 = 46036.87298305 -Hartree energ DENC = -76142.81748139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08322238 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01505961 eigenvalues EBANDS = -6596.12568068 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.91198062 eV energy without entropy = -428.92704023 energy(sigma->0) = -428.91700049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138937E+03 (-0.5116680E+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 = 46036.87298305 -Hartree energ DENC = -76142.81748139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08322238 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03258730 eigenvalues EBANDS = -7110.03691455 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.80568680 eV energy without entropy = -942.83827410 energy(sigma->0) = -942.81654923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1224187E+02 (-0.1219624E+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 = 46036.87298305 -Hartree energ DENC = -76142.81748139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08322238 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03482270 eigenvalues EBANDS = -7122.28102257 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.04755943 eV energy without entropy = -955.08238212 energy(sigma->0) = -955.05916699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4010574E+00 (-0.4005241E+00) number of electron 560.0000253 magnetization augmentation part 51.8985416 magnetization Broyden mixing: rms(total) = 0.81204E+01 rms(broyden)= 0.81148E+01 rms(prec ) = 0.84324E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -76142.81748139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08322238 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03404804 eigenvalues EBANDS = -7122.68130529 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.44861679 eV energy without entropy = -955.48266484 energy(sigma->0) = -955.45996614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081025E+03 (-0.4706856E+02) number of electron 560.0000219 magnetization augmentation part 42.2593347 magnetization Broyden mixing: rms(total) = 0.37589E+01 rms(broyden)= 0.37566E+01 rms(prec ) = 0.37920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 1.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -77460.31634449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.93543079 PAW double counting = 45874.96114258 -45478.33155309 entropy T*S EENTRO = 0.03219385 eigenvalues EBANDS = -5757.21715602 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.34613234 eV energy without entropy = -847.37832619 energy(sigma->0) = -847.35686362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4836445E+00 (-0.1453216E+01) number of electron 560.0000218 magnetization augmentation part 41.5695790 magnetization Broyden mixing: rms(total) = 0.14596E+01 rms(broyden)= 0.14593E+01 rms(prec ) = 0.14887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 1.2768 1.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -77677.87336168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.07901157 PAW double counting = 65485.37396323 -65088.43392569 entropy T*S EENTRO = 0.05313262 eigenvalues EBANDS = -5550.65146191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86248782 eV energy without entropy = -846.91562044 energy(sigma->0) = -846.88019869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.3337246E+00 (-0.9658492E-01) number of electron 560.0000220 magnetization augmentation part 41.7858006 magnetization Broyden mixing: rms(total) = 0.61171E+00 rms(broyden)= 0.61159E+00 rms(prec ) = 0.63155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 1.0710 1.0710 2.3760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -77785.62308549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.00872476 PAW double counting = 75428.25409038 -75031.35472956 entropy T*S EENTRO = 0.06829840 eigenvalues EBANDS = -5446.47221576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52876322 eV energy without entropy = -846.59706162 energy(sigma->0) = -846.55152935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.7737425E-01 (-0.5864859E-01) number of electron 560.0000218 magnetization augmentation part 41.7267530 magnetization Broyden mixing: rms(total) = 0.12511E+00 rms(broyden)= 0.12497E+00 rms(prec ) = 0.13866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.5138 1.1090 1.1090 0.7747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -77909.39748655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.35488229 PAW double counting = 82650.62889771 -82254.26419109 entropy T*S EENTRO = 0.01953822 eigenvalues EBANDS = -5327.38318361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45138897 eV energy without entropy = -846.47092719 energy(sigma->0) = -846.45790171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.1439729E-01 (-0.1493760E-01) number of electron 560.0000219 magnetization augmentation part 41.6879630 magnetization Broyden mixing: rms(total) = 0.94015E-01 rms(broyden)= 0.93993E-01 rms(prec ) = 0.10431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.5435 1.2528 1.0820 0.9144 0.9144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -77939.25872644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31541227 PAW double counting = 83144.75659858 -82748.42541409 entropy T*S EENTRO = 0.02010250 eigenvalues EBANDS = -5298.43511854 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43699168 eV energy without entropy = -846.45709418 energy(sigma->0) = -846.44369252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1487299E-01 (-0.6143364E-02) number of electron 560.0000219 magnetization augmentation part 41.6864130 magnetization Broyden mixing: rms(total) = 0.80240E-01 rms(broyden)= 0.80028E-01 rms(prec ) = 0.94740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 2.5559 1.0274 1.0274 1.1382 1.1382 0.6516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -77957.13099507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54541831 PAW double counting = 82848.45941174 -82452.03989259 entropy T*S EENTRO = 0.04910631 eigenvalues EBANDS = -5280.89532144 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42211870 eV energy without entropy = -846.47122500 energy(sigma->0) = -846.43848747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4092 total energy-change (2. order) : 0.3250857E-01 (-0.1716490E-02) number of electron 560.0000218 magnetization augmentation part 41.6876379 magnetization Broyden mixing: rms(total) = 0.55250E-01 rms(broyden)= 0.55048E-01 rms(prec ) = 0.67451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 2.5545 1.1056 1.1056 1.2399 1.1141 0.6562 0.4475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -77964.30262949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58741316 PAW double counting = 82817.15031780 -82420.71780149 entropy T*S EENTRO = 0.09777017 eigenvalues EBANDS = -5273.79483434 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38961013 eV energy without entropy = -846.48738030 energy(sigma->0) = -846.42220019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.2295609E-02 (-0.3466116E-02) number of electron 560.0000219 magnetization augmentation part 41.6856923 magnetization Broyden mixing: rms(total) = 0.76444E-01 rms(broyden)= 0.76103E-01 rms(prec ) = 0.89991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1314 2.5576 1.9214 1.0112 1.0112 0.8250 0.8250 0.4498 0.4498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -77972.82056145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66257435 PAW double counting = 82670.49381066 -82274.02941774 entropy T*S EENTRO = 0.10740027 eigenvalues EBANDS = -5265.39127466 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38731452 eV energy without entropy = -846.49471479 energy(sigma->0) = -846.42311461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.4585079E-03 (-0.7323508E-02) number of electron 560.0000219 magnetization augmentation part 41.6827701 magnetization Broyden mixing: rms(total) = 0.94092E-01 rms(broyden)= 0.93344E-01 rms(prec ) = 0.11399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1471 2.5698 2.1778 1.0184 1.0184 1.0340 1.0340 0.8543 0.3088 0.3088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -77985.15901638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77895393 PAW double counting = 82471.43809805 -82074.93289577 entropy T*S EENTRO = 0.10407918 eigenvalues EBANDS = -5253.20622906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38685601 eV energy without entropy = -846.49093519 energy(sigma->0) = -846.42154907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) : 0.1145028E-01 (-0.9218503E-03) number of electron 560.0000218 magnetization augmentation part 41.6827260 magnetization Broyden mixing: rms(total) = 0.41858E-01 rms(broyden)= 0.40957E-01 rms(prec ) = 0.48477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 2.5488 2.2735 1.0336 1.0336 1.0385 1.0385 0.7194 0.7194 0.2837 0.2837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -77999.41219845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84499457 PAW double counting = 82375.91793689 -81979.37789618 entropy T*S EENTRO = 0.12128537 eigenvalues EBANDS = -5239.05968198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37540573 eV energy without entropy = -846.49669110 energy(sigma->0) = -846.41583419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) :-0.6166844E-02 (-0.4603366E-02) number of electron 560.0000219 magnetization augmentation part 41.6818390 magnetization Broyden mixing: rms(total) = 0.98800E-01 rms(broyden)= 0.98372E-01 rms(prec ) = 0.11661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 2.5937 2.3434 1.0877 1.0877 1.0766 1.0766 0.8594 0.8594 0.4806 0.2882 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78002.03564570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86184536 PAW double counting = 82353.50298391 -81956.95841955 entropy T*S EENTRO = 0.11697931 eigenvalues EBANDS = -5236.45946995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38157258 eV energy without entropy = -846.49855188 energy(sigma->0) = -846.42056568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.7150476E-02 (-0.5320848E-03) number of electron 560.0000218 magnetization augmentation part 41.6827982 magnetization Broyden mixing: rms(total) = 0.36377E-01 rms(broyden)= 0.35133E-01 rms(prec ) = 0.42210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 2.6781 2.5102 1.0832 1.0832 1.1403 1.1403 0.9581 0.7720 0.7720 0.3833 0.2940 0.2940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78015.45411544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89323930 PAW double counting = 82335.90190168 -81939.33769423 entropy T*S EENTRO = 0.13014645 eigenvalues EBANDS = -5223.09805391 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37442210 eV energy without entropy = -846.50456854 energy(sigma->0) = -846.41780425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) :-0.3563487E-02 (-0.6499389E-03) number of electron 560.0000218 magnetization augmentation part 41.6837802 magnetization Broyden mixing: rms(total) = 0.50924E-01 rms(broyden)= 0.50798E-01 rms(prec ) = 0.59426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0779 2.7785 2.5243 1.2377 1.2377 1.0931 1.0931 0.9086 0.9086 0.8276 0.4197 0.4197 0.2816 0.2816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78019.53654950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90610612 PAW double counting = 82314.30869033 -81917.73549942 entropy T*S EENTRO = 0.13181957 eigenvalues EBANDS = -5219.04270673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37798559 eV energy without entropy = -846.50980515 energy(sigma->0) = -846.42192544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1122888E-02 (-0.1862343E-03) number of electron 560.0000218 magnetization augmentation part 41.6837264 magnetization Broyden mixing: rms(total) = 0.27573E-01 rms(broyden)= 0.27531E-01 rms(prec ) = 0.32448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 3.0737 2.4979 1.8436 1.1465 1.1465 1.0179 1.0179 0.7924 0.7924 0.5700 0.5700 0.4993 0.2855 0.2855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78023.60446927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92362353 PAW double counting = 82321.47301156 -81924.89846589 entropy T*S EENTRO = 0.13039231 eigenvalues EBANDS = -5214.99110900 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37686270 eV energy without entropy = -846.50725501 energy(sigma->0) = -846.42032680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2826026E-02 (-0.2890446E-03) number of electron 560.0000218 magnetization augmentation part 41.6834797 magnetization Broyden mixing: rms(total) = 0.12383E-01 rms(broyden)= 0.12268E-01 rms(prec ) = 0.15438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 3.3358 2.5570 2.1095 1.1435 1.1435 1.0385 1.0385 0.8714 0.8714 0.6106 0.6106 0.4544 0.4544 0.2854 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78032.18087498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94480339 PAW double counting = 82352.94749754 -81956.37089461 entropy T*S EENTRO = 0.13326129 eigenvalues EBANDS = -5206.44363539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37968873 eV energy without entropy = -846.51295001 energy(sigma->0) = -846.42410915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1719084E-02 (-0.1130222E-03) number of electron 560.0000218 magnetization augmentation part 41.6832523 magnetization Broyden mixing: rms(total) = 0.11413E-01 rms(broyden)= 0.11405E-01 rms(prec ) = 0.14351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 3.4681 2.6580 2.1133 1.1696 1.1696 1.0959 1.0959 1.0422 0.8030 0.8030 0.6034 0.6034 0.4581 0.4581 0.2854 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78035.63206886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95320454 PAW double counting = 82356.28204580 -81959.70508437 entropy T*S EENTRO = 0.13504057 eigenvalues EBANDS = -5203.00469953 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38140781 eV energy without entropy = -846.51644838 energy(sigma->0) = -846.42642133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1908229E-02 (-0.2977235E-04) number of electron 560.0000218 magnetization augmentation part 41.6822163 magnetization Broyden mixing: rms(total) = 0.73735E-02 rms(broyden)= 0.73623E-02 rms(prec ) = 0.94077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 4.8710 2.7271 2.4414 1.4488 1.1500 1.1500 1.0403 1.0403 0.8582 0.8582 0.7208 0.6112 0.6112 0.4719 0.4719 0.2854 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78038.79328945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96498603 PAW double counting = 82362.34089912 -81965.76702232 entropy T*S EENTRO = 0.13549359 eigenvalues EBANDS = -5199.85453706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38331604 eV energy without entropy = -846.51880963 energy(sigma->0) = -846.42848057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2138338E-02 (-0.2875748E-04) number of electron 560.0000218 magnetization augmentation part 41.6817933 magnetization Broyden mixing: rms(total) = 0.34366E-02 rms(broyden)= 0.33981E-02 rms(prec ) = 0.42651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 5.6234 2.7480 2.4183 1.4750 1.1433 1.1433 1.1768 1.1768 1.0047 1.0047 0.7374 0.7374 0.6154 0.6154 0.4628 0.4628 0.2854 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78043.03341477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97449790 PAW double counting = 82375.70070512 -81979.12828807 entropy T*S EENTRO = 0.13666567 eigenvalues EBANDS = -5195.62577428 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38545438 eV energy without entropy = -846.52212005 energy(sigma->0) = -846.43100960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.8643301E-03 (-0.3133024E-04) number of electron 560.0000218 magnetization augmentation part 41.6822988 magnetization Broyden mixing: rms(total) = 0.24736E-02 rms(broyden)= 0.24608E-02 rms(prec ) = 0.29221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 6.2139 2.7210 2.3285 1.7579 1.1417 1.1417 1.2079 1.2079 1.0197 0.7757 0.7757 0.7759 0.7759 0.6167 0.6167 0.4669 0.4669 0.2854 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78044.47598732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97175298 PAW double counting = 82373.36339052 -81976.79067861 entropy T*S EENTRO = 0.13762071 eigenvalues EBANDS = -5194.18257104 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38631871 eV energy without entropy = -846.52393942 energy(sigma->0) = -846.43219228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3251828E-03 (-0.9148721E-05) number of electron 560.0000218 magnetization augmentation part 41.6821603 magnetization Broyden mixing: rms(total) = 0.21939E-02 rms(broyden)= 0.21732E-02 rms(prec ) = 0.24384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 6.5164 2.7854 2.5103 1.6928 1.6928 1.1181 1.1181 1.0816 1.0816 0.7738 0.7738 0.8063 0.8063 0.7818 0.6107 0.6107 0.4635 0.4635 0.2854 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78044.99236022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97199780 PAW double counting = 82371.80406820 -81975.23173003 entropy T*S EENTRO = 0.13779849 eigenvalues EBANDS = -5193.66657217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38664389 eV energy without entropy = -846.52444238 energy(sigma->0) = -846.43257672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1700645E-03 (-0.1236586E-05) number of electron 560.0000218 magnetization augmentation part 41.6822640 magnetization Broyden mixing: rms(total) = 0.25163E-02 rms(broyden)= 0.25124E-02 rms(prec ) = 0.28583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 7.4769 3.2903 2.5304 1.8925 1.8925 1.1144 1.1144 1.2001 1.2001 0.9108 0.9108 0.9414 0.8036 0.7700 0.7700 0.6135 0.6135 0.4647 0.4647 0.2854 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78045.25467315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97150402 PAW double counting = 82374.35417183 -81977.78192809 entropy T*S EENTRO = 0.13788519 eigenvalues EBANDS = -5193.40392781 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38681395 eV energy without entropy = -846.52469915 energy(sigma->0) = -846.43277569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2202 total energy-change (2. order) :-0.1805803E-03 (-0.2281842E-05) number of electron 560.0000218 magnetization augmentation part 41.6820125 magnetization Broyden mixing: rms(total) = 0.64413E-03 rms(broyden)= 0.63229E-03 rms(prec ) = 0.75434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 8.1474 3.4461 2.6093 2.0032 2.0032 1.1311 1.1311 1.1537 1.1537 0.8612 0.8612 1.0421 0.9240 0.7679 0.7679 0.6132 0.6132 0.6886 0.4646 0.4646 0.2854 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78045.50456336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97286008 PAW double counting = 82374.85236634 -81978.28085635 entropy T*S EENTRO = 0.13814295 eigenvalues EBANDS = -5193.15509825 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38699453 eV energy without entropy = -846.52513749 energy(sigma->0) = -846.43304219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.3681090E-04 (-0.1688738E-05) number of electron 560.0000218 magnetization augmentation part 41.6819834 magnetization Broyden mixing: rms(total) = 0.16306E-02 rms(broyden)= 0.16206E-02 rms(prec ) = 0.19220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 8.1687 3.5900 2.6043 1.9771 1.9771 1.3026 1.1313 1.1313 1.0338 1.0338 0.8686 0.8686 0.9357 0.7576 0.7576 0.6135 0.6135 0.2854 0.2854 0.4626 0.4626 0.5368 0.5368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78045.53801031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97312960 PAW double counting = 82374.04962287 -81977.47782863 entropy T*S EENTRO = 0.13830352 eigenvalues EBANDS = -5193.12240243 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38703135 eV energy without entropy = -846.52533486 energy(sigma->0) = -846.43313252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.7133815E-05 (-0.3660511E-06) number of electron 560.0000218 magnetization augmentation part 41.6819834 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.87298305 -Hartree energ DENC = -78045.46202009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97271713 PAW double counting = 82373.98478457 -81977.41305194 entropy T*S EENTRO = 0.13824488 eigenvalues EBANDS = -5193.19786707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38703848 eV energy without entropy = -846.52528336 energy(sigma->0) = 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57481.87808 57438.75002-68883.94381 7.50281 309.91012 -154.43359 Hartree 67585.17086 67209.99777-56750.42739 31.96640 303.31544 -43.83021 E(xc) -2611.14035 -2609.43321 -2610.82359 0.79782 -0.14011 -0.32854 Local ************************117744.71579 -15.74493 -615.60567 155.41023 n-local -803.87588 -795.22039 -780.09227 -9.11344 -0.92362 -4.57467 augment 337.07477 331.36808 328.88774 -0.34536 0.27852 3.14429 Kinetic 10558.52441 10466.88049 10426.39070 -7.46417 3.43409 46.91062 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.1010290 -25.1835192 -41.6956423 7.5991360 0.2687750 2.2981208 in kB -11.5966315 -18.1382191 -30.0309377 5.4732141 0.1935829 1.6552023 external PRESSURE = -19.9219294 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.487E+01 0.108E+02 0.736E+02 -.448E+01 -.101E+02 -.735E+02 -.432E+00 -.692E+00 -.184E-01 0.375E-04 0.919E-03 -.519E-02 0.221E+01 0.775E+01 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-.950E+02 -.794E+02 0.502E+02 0.597E-12 -.554E-12 -.145E-11 0.950E+02 0.794E+02 -.497E+02 -.146E-01 -.910E-02 -.436E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.040668 0.048954 0.030141 3.59852 1.21201 7.19910 -0.066735 -0.052593 0.029280 2.94754 0.87108 14.27254 0.050397 0.037869 0.076116 0.93550 3.87752 3.50982 -0.016142 -0.009701 0.092097 0.86725 3.72603 10.84013 -0.261309 0.312221 -0.751777 3.38170 3.61775 5.35951 0.016071 0.013089 0.077499 3.32664 3.39015 12.57219 0.181421 0.125411 0.010810 1.21249 6.15458 8.95201 -0.047508 -0.167343 0.111006 3.65594 6.08705 7.18763 0.019498 0.023692 0.119896 3.08595 5.79810 14.37616 0.081551 -0.013995 0.131593 1.06302 8.73520 3.43736 0.017578 -0.007738 0.095763 0.81718 8.54004 10.86348 0.154115 -0.034102 -0.118482 3.46113 8.49872 5.35635 -0.001284 -0.049554 0.101169 3.31986 8.20467 12.62282 -0.000984 -0.083134 -0.169802 6.04509 1.69179 9.06343 0.065955 -0.076614 -0.230194 8.42924 0.96791 7.22369 0.076153 -0.001693 0.001398 7.88798 1.21342 14.47444 0.045772 -0.048943 -0.072072 5.77098 3.59982 3.48316 0.011853 0.022712 0.078896 5.80366 4.14238 10.80307 -0.203885 0.882009 -0.256091 8.20936 3.39079 5.37960 0.034076 -0.003971 0.103361 8.12375 3.44558 12.56077 -0.018871 0.108709 -0.022568 6.11699 6.61877 9.02632 -0.057973 -0.079973 0.118128 8.49158 5.89577 7.15046 -0.007967 0.033859 0.095460 7.91980 6.42660 15.32316 0.148939 0.192388 -0.022269 5.84218 8.47711 3.46119 -0.001287 0.012893 0.087042 5.70641 9.01642 10.85556 0.379930 -0.678921 0.528736 8.30775 8.28976 5.30811 0.003746 -0.012774 0.124587 8.13963 8.33808 12.78292 0.080147 0.127675 -0.061603 9.38309 3.78879 15.25114 0.069953 0.080747 -0.074563 5.25134 2.20247 15.29043 -0.032822 -0.100121 -0.161539 5.78556 4.92078 16.83546 0.213491 -0.058589 0.258015 0.65333 0.17188 2.42458 -0.010220 -0.011557 -0.035114 0.74994 0.30361 10.27605 -0.116191 0.014879 -0.096346 2.89341 2.36961 6.29161 -0.002936 0.041295 -0.022403 2.95225 1.82278 12.93861 0.011089 0.029398 -0.061516 1.46045 2.64167 2.52413 0.009190 0.007258 -0.044369 1.47769 2.71859 9.72552 -0.029948 -0.111255 -0.058004 4.03057 4.79419 6.27937 0.009478 -0.111818 -0.063383 3.43492 4.29038 13.92858 -0.005908 -0.036728 0.059854 4.48867 3.03385 4.31613 0.058198 -0.022260 -0.052666 4.32554 3.67707 11.26406 -0.520588 -0.715831 1.268202 2.12600 4.26732 4.55778 -0.075096 0.019705 -0.056271 1.88653 3.95791 12.04033 -0.040673 0.002055 0.024754 2.56083 0.70821 8.35057 0.042840 -0.002654 -0.028740 1.46391 0.71157 14.92963 -0.026128 -0.021399 -0.024499 0.09234 1.43359 7.87808 -0.026036 0.024414 -0.043158 8.74346 2.25623 15.42409 -0.069406 0.003611 0.046246 0.45069 5.09392 2.57366 0.006093 -0.001884 -0.021479 0.64666 5.15975 10.10701 -0.246101 0.133346 -0.355725 2.96019 7.25541 6.28748 -0.024741 0.085681 -0.072093 3.63068 6.70646 13.13425 -0.024426 0.055195 0.030367 1.57142 7.45479 2.50207 0.003243 -0.013375 -0.035724 1.35941 7.60751 9.65855 -0.022509 0.101721 0.073395 4.06550 9.69238 6.28906 0.018162 -0.064131 -0.044230 3.64498 9.21010 13.85782 -0.000322 -0.045103 0.089989 4.59993 7.91068 4.35144 0.060464 0.007850 -0.047788 4.24174 8.50351 11.33393 0.297918 0.204591 -0.353179 2.23129 9.13437 4.50555 -0.071134 0.022328 -0.057541 1.77056 8.45270 12.17824 0.116972 0.018688 0.108874 2.65578 5.64968 8.40041 0.025242 0.022144 -0.057452 0.23574 6.28246 7.66394 0.006913 0.048730 -0.059394 8.99777 5.27538 15.90398 0.022354 -0.033388 -0.002807 5.39286 9.64919 2.45196 0.026040 -0.018281 -0.030246 5.56414 0.80571 10.34677 0.081431 -0.053882 0.260995 7.92117 1.92295 6.01240 -0.025839 0.064879 -0.029673 7.61040 1.96331 13.03726 -0.022499 -0.010700 0.054527 6.29447 2.33133 2.54012 -0.008039 -0.006577 -0.034240 6.37552 3.18754 9.61375 0.068212 -0.058273 0.197208 8.52188 4.35878 6.64657 -0.008333 -0.109166 -0.090309 8.94607 4.18664 13.73023 -0.044662 -0.003027 0.032827 9.45771 3.23266 4.35854 0.093351 -0.016233 -0.080502 9.17844 3.20512 11.41567 1.092961 -0.331088 -1.733021 6.93539 3.97313 4.56129 -0.070010 0.020497 -0.053952 6.83977 4.26343 12.05400 0.046162 -0.031599 0.021777 7.34988 0.97375 8.43341 -0.100308 0.027749 0.067513 6.47604 1.05845 15.30840 -0.010307 -0.037778 0.029776 4.90850 1.83569 7.92020 0.041775 0.014959 0.056459 3.81422 1.47929 15.52779 -0.052444 -0.013152 -0.015525 5.35614 4.78866 2.48025 0.012828 0.010637 -0.048741 5.68422 5.66589 10.26642 -0.199026 0.039898 -0.330684 8.00619 6.80270 5.89388 -0.017436 0.077916 -0.071588 8.04005 7.00849 13.76436 0.028448 -0.079943 0.003580 6.33458 7.19421 2.52223 0.012206 0.002301 -0.032146 6.27448 8.11851 9.63065 -0.017673 0.129107 -0.044191 8.62408 9.22829 6.60010 0.003461 -0.074413 -0.062063 8.56733 9.53951 13.94021 0.055684 0.002555 -0.004398 9.55504 8.15649 4.28762 0.094625 -0.005986 -0.075248 9.08290 8.09782 11.38952 -1.040982 0.261491 2.146178 7.03777 8.88650 4.49301 -0.086457 0.050265 -0.078333 6.71073 8.84432 12.16972 -0.103936 0.012718 -0.076755 7.51958 6.08489 8.43223 -0.000488 -0.013183 -0.031107 6.47201 5.72453 15.55810 -0.208981 -0.005633 0.050394 5.02470 6.66391 7.83341 -0.032631 0.017987 -0.083336 3.94815 5.92382 15.77591 0.110983 -0.334928 -0.753925 5.36709 3.40749 16.34814 -0.026199 0.149342 0.046523 5.26820 2.70083 13.71225 -0.006776 -0.011083 0.022441 8.15075 7.65487 16.39564 -0.038829 -0.036134 -0.018697 1.17008 3.59441 15.76027 -0.033388 0.025045 0.008968 1.56461 6.33235 14.63923 0.016582 -0.013368 0.036375 7.02296 4.53694 17.91443 0.103851 0.051419 -0.057526 4.77117 5.68260 17.93666 0.078057 -0.064696 -0.128319 0.96103 1.11568 2.52083 -0.000395 -0.003218 0.005619 1.90207 2.92574 1.70741 0.007027 -0.011852 0.018976 0.89076 5.98822 2.57460 -0.000350 -0.007903 0.010953 2.00258 7.70348 1.66802 0.001132 -0.009683 0.034753 5.72800 0.84158 2.53904 0.001659 -0.012951 -0.012127 6.67070 2.59686 1.68494 0.001591 -0.005788 0.023485 5.73064 5.71084 2.54542 0.005977 -0.006432 0.008288 6.72419 7.44694 1.66909 0.008107 -0.013103 0.030903 5.95680 2.24257 13.17839 -0.015226 0.048075 0.014704 0.78621 0.15446 14.49991 -0.043726 -0.001638 0.005008 7.51426 8.38826 16.32204 0.094421 -0.000595 0.049388 1.43546 2.65176 15.78888 0.037684 0.006788 0.006975 1.09333 5.99717 15.42578 -0.025650 0.026791 -0.045056 7.78449 5.14066 17.94921 0.017126 -0.051214 -0.057959 5.14326 5.68544 18.83254 0.132240 -0.118063 0.051822 3.62645 6.37588 16.55967 -0.302036 0.337167 0.445419 ----------------------------------------------------------------------------------- total drift: 0.002404 -0.012056 0.055957 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3870384795 eV energy without entropy= -846.5252833581 energy(sigma->0) = -846.43312011 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.986 0.503 2.120 4 0.627 0.982 0.504 2.113 5 0.625 0.999 0.533 2.156 6 0.619 0.975 0.509 2.103 7 0.607 0.932 0.477 2.015 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.988 0.502 2.119 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.124 13 0.619 0.974 0.508 2.102 14 0.627 0.997 0.526 2.149 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.474 2.041 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.636 1.031 0.557 2.224 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.937 0.462 2.017 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.519 2.116 28 0.597 0.883 0.425 1.905 29 0.623 0.955 0.474 2.051 30 0.623 0.969 0.491 2.084 31 0.606 0.912 0.446 1.964 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.976 0.006 4.219 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.236 3.007 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.239 3.007 0.006 4.252 44 1.235 2.992 0.006 4.232 45 1.240 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.962 0.006 4.205 48 1.239 2.972 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.238 2.992 0.006 4.236 52 1.238 2.971 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.232 3.005 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.953 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.996 0.007 4.244 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.240 2.954 0.006 4.200 77 1.231 3.005 0.005 4.241 78 1.242 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.965 0.004 4.197 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.947 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.951 0.005 4.195 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.216 91 1.231 3.009 0.005 4.244 92 1.239 2.976 0.006 4.221 93 1.230 3.008 0.005 4.243 94 1.239 2.990 0.010 4.239 95 1.227 3.000 0.004 4.232 96 1.246 2.978 0.011 4.234 97 1.245 2.950 0.011 4.205 98 1.246 2.956 0.011 4.213 99 1.244 2.962 0.011 4.216 100 1.247 2.940 0.010 4.197 101 1.247 2.945 0.011 4.203 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 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 0.153 0.006 0.000 0.159 116 0.155 0.006 0.000 0.161 117 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 108.12 239.28 16.09 363.49 total amount of memory used by VASP MPI-rank0 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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): 1068.976 User time (sec): 847.919 System time (sec): 221.057 Elapsed time (sec): 1069.144 Maximum memory used (kb): 945716. Average memory used (kb): N/A Minor page faults: 318043 Major page faults: 0 Voluntary context switches: 24888