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 14:37:54 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.090 0.610- 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 1.59 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 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.66 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 1.62 51 1.63 99 1.63 94 1.64 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 59 1.63 55 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 0.810 0.124 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 1.57 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 0.812 0.659 0.654- 92 1.63 97 1.64 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 1.62 70 1.63 62 1.67 47 1.68 30 0.539 0.226 0.652- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.595 0.504 0.719- 95 1.64 92 1.66 100 1.66 101 1.70 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 0.188 0.553- 3 1.64 7 1.66 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.354 0.440 0.594- 10 1.62 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 1.66 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.407 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 0.231 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 0.374 0.689 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 0.866 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 0.921 0.540 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 0.429 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 0.665 0.109 0.653- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.392 0.151 0.663- 30 1.62 3 1.64 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.825 0.718 0.587- 28 1.66 24 1.67 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.880 0.978 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 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.663 0.587 0.664- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.406 0.608 0.673- 117 0.97 10 1.64 95 0.549 0.351 0.697- 30 1.61 31 1.64 96 0.541 0.277 0.585- 110 0.98 30 1.65 97 0.834 0.784 0.700- 112 0.97 24 1.64 98 0.120 0.368 0.673- 113 0.98 29 1.62 99 0.161 0.650 0.625- 114 0.98 10 1.63 100 0.719 0.466 0.765- 115 0.97 31 1.66 101 0.488 0.585 0.765- 116 0.97 31 1.70 102 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 0.612 0.229 0.562- 96 0.98 111 0.081 0.016 0.619- 45 0.98 112 0.770 0.860 0.696- 97 0.97 113 0.147 0.271 0.674- 98 0.98 114 0.112 0.616 0.659- 99 0.98 115 0.797 0.528 0.767- 100 0.97 116 0.526 0.584 0.803- 101 0.97 117 0.373 0.654 0.707- 94 0.97 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 0.303174750 0.089729160 0.609546040 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342308640 0.349014260 0.536610750 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.317150830 0.595171650 0.613821740 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341214280 0.841541940 0.538663210 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.809900140 0.124027460 0.617587420 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833623070 0.353823880 0.536050100 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.812408980 0.659242030 0.653916870 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835426730 0.855714490 0.545556230 0.963093490 0.388653560 0.650758060 0.539104970 0.226040990 0.652325390 0.595030660 0.503825670 0.718951890 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303110670 0.188342220 0.552711360 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.353562420 0.440265230 0.594486950 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193614030 0.406730470 0.513985420 0.262802610 0.072679470 0.356440280 0.150396550 0.073220550 0.637454540 0.009476160 0.147120430 0.336272340 0.896962390 0.231022120 0.658481920 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.374023750 0.689024750 0.561180850 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.374297110 0.945444850 0.591505490 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182080370 0.866314020 0.519864860 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.921475880 0.539902690 0.678986690 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.781389510 0.201183390 0.556324830 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918237470 0.429180210 0.585953140 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701851130 0.437242250 0.514529770 0.754273190 0.099930330 0.359976310 0.664927790 0.109454590 0.653387990 0.503729170 0.188385610 0.338070050 0.392471130 0.150892640 0.662991550 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.824981830 0.718294620 0.587357390 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.880470660 0.978489220 0.594813180 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688305260 0.907592270 0.519282570 0.771688900 0.624455430 0.359925960 0.663300360 0.587043570 0.664272970 0.515654500 0.683876040 0.334365410 0.406042490 0.608261870 0.673135170 0.548510700 0.350645540 0.697478420 0.541332920 0.276504830 0.585165350 0.834464020 0.784212690 0.699791630 0.119826970 0.367980910 0.672704420 0.160784210 0.649533250 0.625064280 0.719110850 0.465818530 0.765013940 0.488421930 0.585289790 0.765355470 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 0.611713010 0.229477720 0.562314750 0.081223340 0.015822240 0.618816820 0.769949880 0.859797940 0.696044930 0.147296470 0.271143140 0.673923130 0.111600650 0.615547830 0.658558350 0.796754100 0.527612680 0.766800160 0.526325060 0.584443840 0.803440770 0.373260920 0.654361460 0.707397530 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 0.30317475 0.08972916 0.60954604 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34230864 0.34901426 0.53661075 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31715083 0.59517165 0.61382174 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34121428 0.84154194 0.53866321 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80990014 0.12402746 0.61758742 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83362307 0.35382388 0.53605010 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81240898 0.65924203 0.65391687 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83542673 0.85571449 0.54555623 0.96309349 0.38865356 0.65075806 0.53910497 0.22604099 0.65232539 0.59503066 0.50382567 0.71895189 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30311067 0.18834222 0.55271136 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35356242 0.44026523 0.59448695 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19361403 0.40673047 0.51398542 0.26280261 0.07267947 0.35644028 0.15039655 0.07322055 0.63745454 0.00947616 0.14712043 0.33627234 0.89696239 0.23102212 0.65848192 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37402375 0.68902475 0.56118085 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37429711 0.94544485 0.59150549 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18208037 0.86631402 0.51986486 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92147588 0.53990269 0.67898669 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78138951 0.20118339 0.55632483 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91823747 0.42918021 0.58595314 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70185113 0.43724225 0.51452977 0.75427319 0.09993033 0.35997631 0.66492779 0.10945459 0.65338799 0.50372917 0.18838561 0.33807005 0.39247113 0.15089264 0.66299155 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82498183 0.71829462 0.58735739 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88047066 0.97848922 0.59481318 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68830526 0.90759227 0.51928257 0.77168890 0.62445543 0.35992596 0.66330036 0.58704357 0.66427297 0.51565450 0.68387604 0.33436541 0.40604249 0.60826187 0.67313517 0.54851070 0.35064554 0.69747842 0.54133292 0.27650483 0.58516535 0.83446402 0.78421269 0.69979163 0.11982697 0.36798091 0.67270442 0.16078421 0.64953325 0.62506428 0.71911085 0.46581853 0.76501394 0.48842193 0.58528979 0.76535547 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 0.61171301 0.22947772 0.56231475 0.08122334 0.01582224 0.61881682 0.76994988 0.85979794 0.69604493 0.14729647 0.27114314 0.67392313 0.11160065 0.61554783 0.65855835 0.79675410 0.52761268 0.76680016 0.52632506 0.58444384 0.80344077 0.37326092 0.65436146 0.70739753 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95423178 0.87434965 14.28024957 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33556493 3.40090663 12.57154494 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.09041918 5.79954301 14.38041930 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32490113 8.20025396 12.61962931 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.89192613 1.20856326 14.46864045 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12308995 3.44777311 12.55841021 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.91637307 6.42386530 15.31975518 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14066539 8.33835582 12.78111678 9.38469116 3.78716466 15.24575159 5.25321134 2.20261574 15.28247049 5.79816916 4.90943855 16.84337481 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95360736 1.83526686 12.94874487 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.44522536 4.29008529 13.92745003 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88663706 3.96331185 12.04148594 2.56083273 0.70821201 8.35056882 1.46551211 0.71348447 14.93408098 0.09233874 1.43358855 7.87808077 8.74028856 2.25115346 15.42670371 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.64460711 6.71407765 13.14716538 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64727081 9.21271716 13.85760134 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77424939 8.44164103 12.17922758 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.97915585 5.26098458 15.90708290 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.61410943 1.96039533 13.03340009 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94759974 4.18206930 13.72752266 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83906200 4.26062840 12.05423880 7.34987933 0.97375311 8.43340980 6.47926916 1.06656055 15.30736475 4.90849823 1.83568967 7.92019695 3.82436428 1.47034617 15.53235388 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.03888695 6.99929263 13.76042098 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.57958786 9.53471208 13.93509284 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.70706671 8.84386951 12.16558588 7.51958358 6.08489354 8.43223021 6.46341096 5.72034040 15.56237457 5.02470246 6.66390697 7.83340583 3.95660796 5.92709831 15.76999536 5.34486378 3.41680235 16.34030123 5.27492120 2.69435155 13.70906657 8.13128444 7.64161940 16.39449437 1.16763234 3.58572374 15.75990389 1.56673279 6.32925984 14.64380593 7.00724624 4.53908482 17.92250178 4.75933958 5.70325101 17.93050304 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 5.96072732 2.23610434 13.17373002 0.79146622 0.15417697 14.49744244 7.50263801 8.37814626 16.30671789 1.43530394 2.64210552 15.78845543 1.08747245 5.99809503 15.42849429 7.76382691 5.14122679 17.96434877 5.12867981 5.69500780 18.82275326 3.63717385 6.37630746 16.57268297 -------------------------------------------------------------------------------------------------------- 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) : 0.4238335E+04 (-0.2386411E+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 = 46042.50847744 -Hartree energ DENC = -76147.72632107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12321580 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02283557 eigenvalues EBANDS = -1929.60728552 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.33516749 eV energy without entropy = 4238.35800305 energy(sigma->0) = 4238.34277934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.4665415E+04 (-0.4567459E+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 = 46042.50847744 -Hartree energ DENC = -76147.72632107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12321580 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01385477 eigenvalues EBANDS = -6595.05874357 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.07960023 eV energy without entropy = -427.09345500 energy(sigma->0) = -427.08421848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5156151E+03 (-0.5133842E+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 = 46042.50847744 -Hartree energ DENC = -76147.72632107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12321580 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14948418 eigenvalues EBANDS = -7110.80950039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.69472764 eV energy without entropy = -942.84421182 energy(sigma->0) = -942.74455570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1233186E+02 (-0.1228502E+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 = 46042.50847744 -Hartree energ DENC = -76147.72632107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12321580 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15791938 eigenvalues EBANDS = -7123.14979974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.02659179 eV energy without entropy = -955.18451117 energy(sigma->0) = -955.07923158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4052988E+00 (-0.4047405E+00) number of electron 560.0000330 magnetization augmentation part 51.8983096 magnetization Broyden mixing: rms(total) = 0.81257E+01 rms(broyden)= 0.81200E+01 rms(prec ) = 0.84382E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -76147.72632107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12321580 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15634197 eigenvalues EBANDS = -7123.55352110 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.43189055 eV energy without entropy = -955.58823252 energy(sigma->0) = -955.48400454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1079680E+03 (-0.4709008E+02) number of electron 560.0000285 magnetization augmentation part 42.2641385 magnetization Broyden mixing: rms(total) = 0.37627E+01 rms(broyden)= 0.37604E+01 rms(prec ) = 0.37967E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 1.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -77474.26146111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.96209496 PAW double counting = 45888.67428626 -45492.05257012 entropy T*S EENTRO = 0.08636286 eigenvalues EBANDS = -5749.09820240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.46384113 eV energy without entropy = -847.55020398 energy(sigma->0) = -847.49262875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.6725373E+00 (-0.1487325E+01) number of electron 560.0000280 magnetization augmentation part 41.5750928 magnetization Broyden mixing: rms(total) = 0.14806E+01 rms(broyden)= 0.14804E+01 rms(prec ) = 0.15090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 1.2349 1.3442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -77691.24080491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.12737651 PAW double counting = 65454.30460524 -65057.37789903 entropy T*S EENTRO = 0.10404389 eigenvalues EBANDS = -5542.93427399 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79130387 eV energy without entropy = -846.89534776 energy(sigma->0) = -846.82598517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3297733E+00 (-0.1405976E+00) number of electron 560.0000285 magnetization augmentation part 41.7722145 magnetization Broyden mixing: rms(total) = 0.58950E+00 rms(broyden)= 0.58938E+00 rms(prec ) = 0.60988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 1.0898 1.0898 2.3932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -77797.29274069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.24526336 PAW double counting = 76020.37867829 -75623.45910646 entropy T*S EENTRO = 0.09700959 eigenvalues EBANDS = -5440.65628309 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46153056 eV energy without entropy = -846.55854016 energy(sigma->0) = -846.49386709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.2944159E-01 (-0.7742359E-01) number of electron 560.0000283 magnetization augmentation part 41.7392255 magnetization Broyden mixing: rms(total) = 0.13521E+00 rms(broyden)= 0.13500E+00 rms(prec ) = 0.14965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.5408 1.1395 1.1395 0.7553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -77920.16984827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41919563 PAW double counting = 82917.22821402 -82520.82271603 entropy T*S EENTRO = 0.02801121 eigenvalues EBANDS = -5322.34059396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43208897 eV energy without entropy = -846.46010018 energy(sigma->0) = -846.44142604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.2754368E-01 (-0.1720004E-01) number of electron 560.0000282 magnetization augmentation part 41.6848231 magnetization Broyden mixing: rms(total) = 0.10703E+00 rms(broyden)= 0.10688E+00 rms(prec ) = 0.11781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 2.5487 1.2107 1.1243 0.7164 0.7164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -77953.33039443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48405483 PAW double counting = 83377.87437589 -82981.54603684 entropy T*S EENTRO = 0.04628203 eigenvalues EBANDS = -5290.15847520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40454529 eV energy without entropy = -846.45082732 energy(sigma->0) = -846.41997263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.7754070E-02 (-0.4582323E-02) number of electron 560.0000284 magnetization augmentation part 41.6864699 magnetization Broyden mixing: rms(total) = 0.10116E+00 rms(broyden)= 0.10083E+00 rms(prec ) = 0.11691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1835 2.5636 1.3961 1.0684 0.8674 0.8674 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -77960.40688334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58266946 PAW double counting = 83131.31636961 -82734.93619196 entropy T*S EENTRO = 0.05720607 eigenvalues EBANDS = -5283.23560949 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39679122 eV energy without entropy = -846.45399729 energy(sigma->0) = -846.41585991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) : 0.2325285E-01 (-0.2379202E-02) number of electron 560.0000280 magnetization augmentation part 41.6844110 magnetization Broyden mixing: rms(total) = 0.85953E-01 rms(broyden)= 0.85261E-01 rms(prec ) = 0.10253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 2.5728 1.0606 1.0606 1.2505 1.1384 0.7428 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -77971.24934762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67593978 PAW double counting = 82924.11713989 -82527.69262146 entropy T*S EENTRO = 0.10662007 eigenvalues EBANDS = -5272.55691747 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37353837 eV energy without entropy = -846.48015844 energy(sigma->0) = -846.40907840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3948 total energy-change (2. order) : 0.7584176E-02 (-0.2233736E-02) number of electron 560.0000282 magnetization augmentation part 41.6874035 magnetization Broyden mixing: rms(total) = 0.89789E-01 rms(broyden)= 0.89217E-01 rms(prec ) = 0.10469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0369 2.5695 1.4631 1.0701 0.9832 0.9832 0.6919 0.2672 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -77974.22761533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71387274 PAW double counting = 82872.34598028 -82475.90589067 entropy T*S EENTRO = 0.11408307 eigenvalues EBANDS = -5269.63203271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36595420 eV energy without entropy = -846.48003726 energy(sigma->0) = -846.40398189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.7787823E-02 (-0.3097878E-02) number of electron 560.0000282 magnetization augmentation part 41.6853917 magnetization Broyden mixing: rms(total) = 0.39094E-01 rms(broyden)= 0.38719E-01 rms(prec ) = 0.48620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 2.5644 1.6953 0.8391 0.8391 1.0102 0.8427 0.8427 0.2736 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -77980.92519252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75429661 PAW double counting = 82726.86444090 -82330.39948013 entropy T*S EENTRO = 0.11916940 eigenvalues EBANDS = -5262.99704905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35816637 eV energy without entropy = -846.47733577 energy(sigma->0) = -846.39788951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1156967E-02 (-0.8115498E-03) number of electron 560.0000281 magnetization augmentation part 41.6842812 magnetization Broyden mixing: rms(total) = 0.40675E-01 rms(broyden)= 0.40518E-01 rms(prec ) = 0.51905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0734 2.5539 2.1148 1.0556 1.0556 1.0187 1.0187 0.8889 0.4517 0.2878 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -77989.62854493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81012108 PAW double counting = 82596.31140172 -82199.82071863 entropy T*S EENTRO = 0.12454872 eigenvalues EBANDS = -5254.37946581 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35700941 eV energy without entropy = -846.48155813 energy(sigma->0) = -846.39852565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.3774527E-02 (-0.9708107E-03) number of electron 560.0000282 magnetization augmentation part 41.6835742 magnetization Broyden mixing: rms(total) = 0.32007E-01 rms(broyden)= 0.31958E-01 rms(prec ) = 0.39755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 2.4752 2.3909 1.2800 1.2800 1.0582 1.0582 0.7711 0.7711 0.4956 0.2818 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78003.99515879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89086680 PAW double counting = 82437.65779610 -82041.12938604 entropy T*S EENTRO = 0.13199728 eigenvalues EBANDS = -5240.13499867 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35323488 eV energy without entropy = -846.48523216 energy(sigma->0) = -846.39723397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4661201E-03 (-0.1042601E-02) number of electron 560.0000281 magnetization augmentation part 41.6815924 magnetization Broyden mixing: rms(total) = 0.39431E-01 rms(broyden)= 0.39298E-01 rms(prec ) = 0.48559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0726 2.6366 2.6366 1.0671 1.0671 1.1254 1.1254 0.8408 0.7230 0.7230 0.3365 0.2947 0.2947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78015.13214385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95021506 PAW double counting = 82391.48068618 -81994.93748882 entropy T*S EENTRO = 0.13679218 eigenvalues EBANDS = -5229.07741018 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35370100 eV energy without entropy = -846.49049317 energy(sigma->0) = -846.39929839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4101 total energy-change (2. order) :-0.3231370E-02 (-0.3370485E-02) number of electron 560.0000283 magnetization augmentation part 41.6841141 magnetization Broyden mixing: rms(total) = 0.60015E-01 rms(broyden)= 0.59565E-01 rms(prec ) = 0.71398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 2.6445 2.6445 1.2698 1.2698 1.0893 1.0893 0.8045 0.8045 0.7253 0.4401 0.2849 0.2849 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78022.36932032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96661023 PAW double counting = 82342.91399169 -81946.34872933 entropy T*S EENTRO = 0.14065586 eigenvalues EBANDS = -5221.88578894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35693237 eV energy without entropy = -846.49758823 energy(sigma->0) = -846.40381766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.2238605E-02 (-0.5368543E-03) number of electron 560.0000282 magnetization augmentation part 41.6845671 magnetization Broyden mixing: rms(total) = 0.37286E-01 rms(broyden)= 0.37250E-01 rms(prec ) = 0.44733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0473 2.7390 2.5891 1.3873 1.3873 1.1001 1.1001 0.7970 0.7970 0.7449 0.7449 0.4423 0.2836 0.2836 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78025.18657122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97378350 PAW double counting = 82351.39766761 -81954.83260194 entropy T*S EENTRO = 0.14121443 eigenvalues EBANDS = -5219.07383459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35469376 eV energy without entropy = -846.49590820 energy(sigma->0) = -846.40176524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.2112627E-03 (-0.3926779E-03) number of electron 560.0000282 magnetization augmentation part 41.6841026 magnetization Broyden mixing: rms(total) = 0.11407E-01 rms(broyden)= 0.11082E-01 rms(prec ) = 0.14289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 3.0638 2.5541 1.4297 1.4297 1.1736 1.1736 0.9055 0.9055 0.7987 0.7987 0.5842 0.3465 0.2890 0.2890 0.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78028.44682565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98836869 PAW double counting = 82367.52606077 -81970.96100463 entropy T*S EENTRO = 0.14025667 eigenvalues EBANDS = -5215.82740930 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35490503 eV energy without entropy = -846.49516170 energy(sigma->0) = -846.40165725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2759251E-02 (-0.1370647E-03) number of electron 560.0000282 magnetization augmentation part 41.6839647 magnetization Broyden mixing: rms(total) = 0.74990E-02 rms(broyden)= 0.74080E-02 rms(prec ) = 0.98008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1067 3.4186 2.6083 1.8063 1.2764 1.2764 1.0648 1.0316 1.0316 0.7937 0.7937 0.6842 0.6842 0.3877 0.2870 0.2870 0.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78034.17432238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00630502 PAW double counting = 82385.60202755 -81989.03431378 entropy T*S EENTRO = 0.14137241 eigenvalues EBANDS = -5210.12438152 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35766428 eV energy without entropy = -846.49903668 energy(sigma->0) = -846.40478841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2521748E-02 (-0.4587154E-04) number of electron 560.0000282 magnetization augmentation part 41.6837097 magnetization Broyden mixing: rms(total) = 0.58717E-02 rms(broyden)= 0.58551E-02 rms(prec ) = 0.75465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2062 4.6121 2.6486 2.2359 1.3018 1.3018 1.1637 1.1637 1.0303 0.8289 0.8289 0.8307 0.6617 0.6617 0.3840 0.2870 0.2870 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78038.70149710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01606520 PAW double counting = 82409.26823357 -82012.70319189 entropy T*S EENTRO = 0.14225853 eigenvalues EBANDS = -5205.60770276 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36018603 eV energy without entropy = -846.50244455 energy(sigma->0) = -846.40760554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2488205E-02 (-0.6143223E-04) number of electron 560.0000282 magnetization augmentation part 41.6826828 magnetization Broyden mixing: rms(total) = 0.94304E-02 rms(broyden)= 0.94120E-02 rms(prec ) = 0.11580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2155 4.8559 2.6847 2.3191 1.3497 1.3497 1.1802 1.0387 1.0387 0.9675 0.9675 0.8220 0.8220 0.6240 0.6240 0.3842 0.2871 0.2871 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78043.31369150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02916575 PAW double counting = 82422.90504635 -82026.34289162 entropy T*S EENTRO = 0.14328424 eigenvalues EBANDS = -5201.00923589 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36267423 eV energy without entropy = -846.50595848 energy(sigma->0) = -846.41043565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.6599912E-03 (-0.2967267E-04) number of electron 560.0000282 magnetization augmentation part 41.6830017 magnetization Broyden mixing: rms(total) = 0.40108E-02 rms(broyden)= 0.39825E-02 rms(prec ) = 0.49008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 5.3381 2.7454 2.4329 1.4426 1.4426 1.0671 1.0671 1.0872 1.0872 0.8184 0.8184 0.9570 0.6629 0.6629 0.6060 0.3842 0.2871 0.2871 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78044.15864714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02708565 PAW double counting = 82426.45191944 -82029.89098957 entropy T*S EENTRO = 0.14311609 eigenvalues EBANDS = -5200.16146712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36333422 eV energy without entropy = -846.50645032 energy(sigma->0) = -846.41103959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) :-0.4724564E-03 (-0.5061948E-05) number of electron 560.0000282 magnetization augmentation part 41.6830088 magnetization Broyden mixing: rms(total) = 0.39541E-02 rms(broyden)= 0.39535E-02 rms(prec ) = 0.49729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 5.7346 2.9285 2.4357 1.8055 1.2711 1.2711 1.0899 1.0899 1.0342 1.0342 0.8362 0.8362 0.8305 0.8305 0.6281 0.6281 0.3841 0.2871 0.2871 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78044.91077783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02773715 PAW double counting = 82430.47709766 -82033.91720846 entropy T*S EENTRO = 0.14298493 eigenvalues EBANDS = -5199.40928856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36380668 eV energy without entropy = -846.50679161 energy(sigma->0) = -846.41146832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2166 total energy-change (2. order) :-0.3709784E-03 (-0.8273287E-05) number of electron 560.0000282 magnetization augmentation part 41.6828907 magnetization Broyden mixing: rms(total) = 0.20976E-02 rms(broyden)= 0.20437E-02 rms(prec ) = 0.24196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 6.5922 2.8420 2.5377 1.6498 1.5577 1.5577 1.2154 1.2154 0.8297 0.8297 1.1039 1.0293 0.8466 0.8466 0.7416 0.6570 0.6570 0.3840 0.2871 0.2871 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78045.44243251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02801090 PAW double counting = 82429.95611401 -82033.39693892 entropy T*S EENTRO = 0.14273419 eigenvalues EBANDS = -5198.87731375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36417766 eV energy without entropy = -846.50691185 energy(sigma->0) = -846.41175572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.2018608E-03 (-0.5545006E-05) number of electron 560.0000282 magnetization augmentation part 41.6828686 magnetization Broyden mixing: rms(total) = 0.18273E-02 rms(broyden)= 0.18181E-02 rms(prec ) = 0.21538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 6.9142 2.6827 2.6827 2.1934 1.2324 1.2324 1.3157 1.3157 0.8300 0.8300 1.0512 1.0512 1.0104 0.8345 0.8345 0.6309 0.6309 0.6095 0.3840 0.2871 0.2871 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78045.89526427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02938617 PAW double counting = 82430.40159352 -82033.84238503 entropy T*S EENTRO = 0.14272334 eigenvalues EBANDS = -5198.42608169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36437952 eV energy without entropy = -846.50710286 energy(sigma->0) = -846.41195397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.4893362E-04 (-0.2482867E-05) number of electron 560.0000282 magnetization augmentation part 41.6829426 magnetization Broyden mixing: rms(total) = 0.13290E-02 rms(broyden)= 0.13134E-02 rms(prec ) = 0.15654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 7.2525 3.1193 2.6585 2.2712 1.3434 1.3434 1.1268 1.1268 1.1815 1.1815 0.8215 0.8215 1.0037 0.8283 0.8283 0.8035 0.8035 0.6507 0.6507 0.3840 0.2871 0.2871 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78045.98573048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02923004 PAW double counting = 82429.52896208 -82032.96959904 entropy T*S EENTRO = 0.14284934 eigenvalues EBANDS = -5198.33578883 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36442845 eV energy without entropy = -846.50727779 energy(sigma->0) = -846.41204490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.4138751E-04 (-0.9794385E-06) number of electron 560.0000282 magnetization augmentation part 41.6829126 magnetization Broyden mixing: rms(total) = 0.45741E-03 rms(broyden)= 0.45248E-03 rms(prec ) = 0.50358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 7.6386 3.1607 2.7695 2.2469 2.2469 1.3441 1.3441 1.0953 1.0953 0.8293 0.8293 1.0739 1.0739 0.9288 0.9288 0.7747 0.7747 0.6977 0.6553 0.6553 0.3840 0.2871 0.2871 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78046.00921659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02900108 PAW double counting = 82429.70113189 -82033.14197360 entropy T*S EENTRO = 0.14277090 eigenvalues EBANDS = -5198.31183195 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36446984 eV energy without entropy = -846.50724074 energy(sigma->0) = -846.41206014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3161789E-04 (-0.5611453E-06) number of electron 560.0000282 magnetization augmentation part 41.6828903 magnetization Broyden mixing: rms(total) = 0.56766E-03 rms(broyden)= 0.56675E-03 rms(prec ) = 0.62940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 7.9181 3.5583 2.5493 2.4509 1.9149 1.2895 1.2895 1.2746 1.0651 1.0651 1.0731 1.0731 0.8235 0.8235 0.9440 0.7642 0.7642 0.7034 0.7034 0.6601 0.6601 0.3840 0.2871 0.2871 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78046.06616577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02946791 PAW double counting = 82430.09495700 -82033.53577276 entropy T*S EENTRO = 0.14281020 eigenvalues EBANDS = -5198.25544647 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36450146 eV energy without entropy = -846.50731166 energy(sigma->0) = -846.41210486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.6670307E-05 (-0.1364035E-06) number of electron 560.0000282 magnetization augmentation part 41.6828903 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.50847744 -Hartree energ DENC = -78046.07503543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02959608 PAW double counting = 82429.87016763 -82033.31103664 entropy T*S EENTRO = 0.14276320 eigenvalues EBANDS = -5198.24661139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36450813 eV energy without entropy = -846.50727132 energy(sigma->0) = -846.41209586 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57482.91517 57426.80064-68867.39589 4.33513 305.45423 -147.03733 Hartree 67581.50052 67201.33222-56736.89124 31.12385 302.87223 -41.04882 E(xc) -2611.21631 -2609.49161 -2610.91553 0.79120 -0.14673 -0.34652 Local ************************117715.65015 -11.74918 -611.97584 146.14769 n-local -803.72476 -795.57689 -779.20517 -9.26980 -0.95345 -4.13040 augment 337.08520 331.42277 328.77766 -0.32392 0.34968 3.09421 Kinetic 10559.33028 10467.93910 10425.51606 -6.92182 4.42286 46.61035 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5555029 -25.4360066 -40.8667656 7.9854549 0.0229799 3.2891642 in kB -11.2037209 -18.3200710 -29.4339462 5.7514571 0.0165511 2.3689930 external PRESSURE = -19.6525793 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.038808 0.054633 0.016603 3.59852 1.21201 7.19910 -0.072959 -0.055343 0.019651 2.95423 0.87435 14.28025 -0.087279 -0.048826 -0.074331 0.93550 3.87752 3.50982 -0.018710 -0.010603 0.084839 0.86725 3.72603 10.84013 -0.219724 0.325462 -0.707490 3.38170 3.61775 5.35951 0.014469 0.014013 0.062608 3.33556 3.40091 12.57154 -0.122917 -0.069149 0.053197 1.21249 6.15458 8.95201 -0.054675 -0.157543 0.097866 3.65594 6.08705 7.18763 0.008281 0.019483 0.113780 3.09042 5.79954 14.38042 0.099103 -0.051052 0.225922 1.06302 8.73520 3.43736 0.014901 -0.009510 0.087909 0.81718 8.54004 10.86348 0.242970 -0.073578 -0.047023 3.46113 8.49872 5.35635 -0.002135 -0.048692 0.085328 3.32490 8.20025 12.61963 -0.068017 0.129663 0.097756 6.04509 1.69179 9.06343 0.066801 -0.093581 -0.243042 8.42924 0.96791 7.22369 0.081277 -0.006496 -0.015999 7.89193 1.20856 14.46864 0.049847 0.055472 0.053208 5.77098 3.59982 3.48316 0.014585 0.024105 0.069116 5.80366 4.14238 10.80307 -0.177566 0.886988 -0.302158 8.20936 3.39079 5.37960 0.035733 0.002536 0.097925 8.12309 3.44777 12.55841 0.032773 -0.060472 0.051129 6.11699 6.61877 9.02632 -0.042432 -0.065234 0.088712 8.49158 5.89577 7.15046 0.004554 0.030662 0.083820 7.91637 6.42387 15.31976 -0.128825 -0.157692 -0.024212 5.84218 8.47711 3.46119 0.002007 0.013519 0.077354 5.70641 9.01642 10.85556 0.329216 -0.664210 0.443558 8.30775 8.28976 5.30811 0.003978 -0.011719 0.117364 8.14067 8.33836 12.78112 -0.005153 -0.010493 -0.048122 9.38469 3.78716 15.24575 -0.015887 -0.101567 0.082179 5.25321 2.20262 15.28247 -0.006182 0.056994 0.175053 5.79817 4.90944 16.84337 -0.460877 0.396565 0.155887 0.65333 0.17188 2.42458 -0.009761 -0.011976 -0.031599 0.74994 0.30361 10.27605 -0.112167 0.001585 -0.069660 2.89341 2.36961 6.29161 -0.001594 0.037781 -0.016041 2.95361 1.83527 12.94874 0.020839 -0.025183 -0.050958 1.46045 2.64167 2.52413 0.009231 0.008375 -0.041254 1.47769 2.71859 9.72552 -0.026984 -0.109962 -0.046665 4.03057 4.79419 6.27937 0.011657 -0.108159 -0.057974 3.44523 4.29009 13.92745 -0.026722 0.163491 0.138652 4.48867 3.03385 4.31613 0.054183 -0.022545 -0.046188 4.32554 3.67707 11.26406 -0.421900 -0.670010 1.154544 2.12600 4.26732 4.55778 -0.070569 0.018942 -0.049820 1.88664 3.96331 12.04149 0.037379 -0.036162 0.013903 2.56083 0.70821 8.35057 0.042807 -0.002493 -0.025026 1.46551 0.71348 14.93408 0.008157 -0.052792 -0.086609 0.09234 1.43359 7.87808 -0.024250 0.023839 -0.033729 8.74029 2.25115 15.42670 -0.009126 0.079712 -0.051365 0.45069 5.09392 2.57366 0.006539 -0.002883 -0.018093 0.64666 5.15975 10.10701 -0.251580 0.133633 -0.360368 2.96019 7.25541 6.28748 -0.022663 0.083064 -0.066518 3.64461 6.71408 13.14717 -0.048873 -0.083120 -0.026394 1.57142 7.45479 2.50207 0.003241 -0.012108 -0.032388 1.35941 7.60751 9.65855 -0.028173 0.104153 0.065565 4.06550 9.69238 6.28906 0.019362 -0.060662 -0.037839 3.64727 9.21272 13.85760 -0.041444 -0.072972 -0.046734 4.59993 7.91068 4.35144 0.056030 0.007686 -0.041041 4.24174 8.50351 11.33393 0.369494 0.218497 -0.475420 2.23129 9.13437 4.50555 -0.066621 0.021986 -0.050661 1.77425 8.44164 12.17923 0.006126 0.051406 0.001281 2.65578 5.64968 8.40041 0.031176 0.021107 -0.054804 0.23574 6.28246 7.66394 0.005900 0.046867 -0.054449 8.97916 5.26098 15.90708 0.146591 0.039188 -0.035509 5.39286 9.64919 2.45196 0.026337 -0.019003 -0.025406 5.56414 0.80571 10.34677 0.075284 -0.045571 0.255976 7.92117 1.92295 6.01240 -0.026078 0.060637 -0.023243 7.61411 1.96040 13.03340 -0.012429 0.018424 0.012394 6.29447 2.33133 2.54012 -0.008518 -0.005481 -0.031100 6.37552 3.18754 9.61375 0.059577 -0.045751 0.211495 8.52188 4.35878 6.64657 -0.010945 -0.108842 -0.087968 8.94760 4.18207 13.72752 -0.027150 0.053756 -0.011169 9.45771 3.23266 4.35854 0.092148 -0.017371 -0.077803 9.17844 3.20512 11.41567 1.122993 -0.325473 -1.786976 6.93539 3.97313 4.56129 -0.069670 0.019405 -0.050124 6.83906 4.26063 12.05424 -0.036217 0.030668 -0.010322 7.34988 0.97375 8.43341 -0.107245 0.031059 0.076234 6.47927 1.06656 15.30736 0.084716 -0.166978 -0.016665 4.90850 1.83569 7.92020 0.047071 0.018197 0.063424 3.82436 1.47035 15.53235 -0.069878 0.027666 0.021123 5.35614 4.78866 2.48025 0.013366 0.009423 -0.043543 5.68422 5.66589 10.26642 -0.202747 0.022925 -0.309415 8.00619 6.80270 5.89388 -0.018774 0.076099 -0.067032 8.03889 6.99929 13.76042 0.035497 0.089059 -0.097657 6.33458 7.19421 2.52223 0.011650 0.003493 -0.028757 6.27448 8.11851 9.63065 -0.021954 0.119835 -0.053448 8.62408 9.22829 6.60010 0.002678 -0.069911 -0.056845 8.57959 9.53471 13.93509 -0.052377 0.052165 0.016121 9.55504 8.15649 4.28762 0.093540 -0.006497 -0.072226 9.08290 8.09782 11.38952 -1.035207 0.265587 2.121612 7.03777 8.88650 4.49301 -0.085911 0.049985 -0.074258 6.70707 8.84387 12.16559 0.103860 -0.024547 0.096939 7.51958 6.08489 8.43223 -0.014739 -0.012276 -0.017112 6.46341 5.72034 15.56237 0.047404 0.057054 -0.044496 5.02470 6.66391 7.83341 -0.028577 0.017147 -0.074046 3.95661 5.92710 15.77000 -0.203597 0.005234 -0.227836 5.34486 3.41680 16.34030 0.050293 -0.112363 -0.028009 5.27492 2.69435 13.70907 -0.076173 0.082534 -0.115105 8.13128 7.64162 16.39449 0.095510 0.125421 0.088188 1.16763 3.58572 15.75990 0.036368 0.014059 0.002495 1.56673 6.32926 14.64381 -0.037419 -0.035478 0.012641 7.00725 4.53908 17.92250 0.247978 -0.195480 0.173887 4.75934 5.70325 17.93050 0.289445 -0.311353 -0.493206 0.96103 1.11568 2.52083 -0.000530 -0.003122 0.004723 1.90207 2.92574 1.70741 0.007066 -0.012138 0.017651 0.89076 5.98822 2.57460 -0.000363 -0.007626 0.010057 2.00258 7.70348 1.66802 0.001154 -0.010154 0.033338 5.72800 0.84158 2.53904 0.001456 -0.013706 -0.013157 6.67070 2.59686 1.68494 0.001167 -0.006147 0.022559 5.73064 5.71084 2.54542 0.005739 -0.007101 0.007126 6.72419 7.44694 1.66909 0.007636 -0.013555 0.029733 5.96073 2.23610 13.17373 0.025457 0.016109 0.001206 0.79147 0.15418 14.49744 0.016576 0.044324 0.045108 7.50264 8.37815 16.30672 0.048255 0.062164 0.073770 1.43530 2.64211 15.78846 -0.014386 0.073124 -0.000886 1.08747 5.99810 15.42849 0.051563 0.030042 -0.087975 7.76383 5.14123 17.96435 0.199074 0.059966 -0.033733 5.12868 5.69501 18.82275 0.181150 -0.090721 0.299333 3.63717 6.37631 16.57268 -0.065758 0.026463 -0.082843 ----------------------------------------------------------------------------------- total drift: 0.003739 0.001787 0.053282 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3645081279 eV energy without entropy= -846.5072713240 energy(sigma->0) = -846.41209586 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.502 2.118 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.608 0.935 0.479 2.022 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.987 0.503 2.119 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.974 0.508 2.102 14 0.627 0.999 0.528 2.153 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.946 0.471 2.036 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.619 0.939 0.463 2.021 25 0.629 0.983 0.501 2.112 26 0.616 0.968 0.504 2.088 27 0.617 0.981 0.519 2.116 28 0.597 0.880 0.422 1.898 29 0.623 0.956 0.475 2.054 30 0.623 0.972 0.494 2.089 31 0.608 0.918 0.450 1.977 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 2.974 0.006 4.216 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 1.237 3.007 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.981 0.005 4.220 42 1.234 2.991 0.005 4.230 43 1.239 3.004 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.240 2.967 0.010 4.216 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.988 0.006 4.229 51 1.238 2.994 0.006 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.984 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.954 0.006 4.200 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 1.242 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.239 2.956 0.006 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.975 0.007 4.225 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.962 0.004 4.195 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 2.945 0.005 4.183 87 1.229 3.008 0.004 4.242 88 1.238 2.952 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 4.245 92 1.239 2.975 0.006 4.220 93 1.230 3.008 0.005 4.243 94 1.240 2.985 0.009 4.234 95 1.227 3.000 0.004 4.231 96 1.246 2.981 0.011 4.238 97 1.244 2.955 0.011 4.210 98 1.245 2.957 0.011 4.213 99 1.243 2.962 0.010 4.215 100 1.245 2.953 0.011 4.209 101 1.248 2.939 0.011 4.199 102 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 0.153 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 0.154 0.006 0.000 0.161 116 0.157 0.006 0.000 0.163 117 0.149 0.006 0.000 0.155 -------------------------------------------------- tot 108.12 239.30 16.10 363.52 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): 1092.890 User time (sec): 875.452 System time (sec): 217.438 Elapsed time (sec): 1093.411 Maximum memory used (kb): 952196. Average memory used (kb): N/A Minor page faults: 335457 Major page faults: 0 Voluntary context switches: 25723