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 16:41:40 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 1.63 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 0.348 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 1.64 99 1.64 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 0.809 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 1.58 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 1.64 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 0.855 0.546- 90 1.64 82 1.65 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.539 0.226 0.652- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.593 0.505 0.719- 95 1.65 92 1.67 101 1.68 100 1.68 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 0.552- 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 0.594- 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 0.231 0.658- 17 1.65 29 1.67 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.373 0.688 0.561- 14 1.61 10 1.64 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.945 0.591- 3 1.63 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- 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 0.923 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 0.429 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 1.58 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 0.719 0.587- 28 1.65 24 1.67 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.880 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 1.67 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.608 0.673- 117 0.97 10 1.64 95 0.550 0.349 0.698- 30 1.61 31 1.65 96 0.541 0.277 0.585- 110 0.98 30 1.65 97 0.836 0.785 0.700- 112 0.97 24 1.64 98 0.120 0.368 0.673- 113 0.98 29 1.62 99 0.160 0.650 0.625- 114 0.98 10 1.64 100 0.720 0.466 0.765- 115 0.97 31 1.68 101 0.489 0.584 0.765- 116 0.98 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 0.562- 96 0.98 111 0.081 0.016 0.619- 45 0.98 112 0.771 0.860 0.696- 97 0.97 113 0.147 0.272 0.674- 98 0.98 114 0.112 0.615 0.658- 99 0.98 115 0.798 0.527 0.766- 100 0.97 116 0.527 0.584 0.804- 101 0.98 117 0.373 0.655 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 0.302721940 0.089576520 0.609526710 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341727830 0.348386720 0.536573420 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.317175140 0.594973590 0.613883630 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340692050 0.841900010 0.538740240 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.809487240 0.124296310 0.617716810 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833677560 0.353663870 0.536151150 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.813162530 0.659502360 0.653905690 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835216230 0.855396140 0.545675760 0.963039230 0.388954320 0.650911390 0.539024980 0.225518580 0.652438960 0.593266730 0.505137500 0.718909610 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303004460 0.187541030 0.552419480 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.352934270 0.440403330 0.594496350 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193594980 0.406362840 0.513941990 0.262802610 0.072679470 0.356440280 0.150304900 0.073084310 0.637305410 0.009476160 0.147120430 0.336272340 0.897207380 0.231230150 0.658423620 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.373229000 0.688448410 0.560813530 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.374224790 0.945273700 0.591469800 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.181989790 0.866956670 0.519855540 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.922572000 0.540797490 0.678905210 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.781208620 0.201328270 0.556422930 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918127570 0.429372760 0.585970960 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701834300 0.437430670 0.514507820 0.754273190 0.099930330 0.359976310 0.664693360 0.109039590 0.653377540 0.503729170 0.188385610 0.338070050 0.391900130 0.151431810 0.662796940 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825008960 0.719007670 0.587461200 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.879773650 0.978787540 0.594936300 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688629040 0.907627380 0.519413400 0.771688900 0.624455430 0.359925960 0.664112330 0.587100840 0.663902960 0.515654500 0.683876040 0.334365410 0.405349510 0.608267490 0.673211230 0.550157030 0.349400970 0.697617650 0.541061310 0.276795360 0.585279340 0.835563170 0.785026560 0.699808020 0.119980880 0.368451130 0.672706450 0.160452530 0.649777100 0.624908090 0.720135810 0.465506360 0.764798400 0.489083100 0.584184020 0.765427800 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 0.611451380 0.229885870 0.562447720 0.081041780 0.015903580 0.618896590 0.770593110 0.860366050 0.696412910 0.147303890 0.271673640 0.673935240 0.112009360 0.615465070 0.658486640 0.798116790 0.527462950 0.766499430 0.527220040 0.583962820 0.803943900 0.372501090 0.654626200 0.707271100 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 0.30272194 0.08957652 0.60952671 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34172783 0.34838672 0.53657342 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31717514 0.59497359 0.61388363 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34069205 0.84190001 0.53874024 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80948724 0.12429631 0.61771681 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83367756 0.35366387 0.53615115 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81316253 0.65950236 0.65390569 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83521623 0.85539614 0.54567576 0.96303923 0.38895432 0.65091139 0.53902498 0.22551858 0.65243896 0.59326673 0.50513750 0.71890961 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30300446 0.18754103 0.55241948 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35293427 0.44040333 0.59449635 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19359498 0.40636284 0.51394199 0.26280261 0.07267947 0.35644028 0.15030490 0.07308431 0.63730541 0.00947616 0.14712043 0.33627234 0.89720738 0.23123015 0.65842362 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37322900 0.68844841 0.56081353 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37422479 0.94527370 0.59146980 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18198979 0.86695667 0.51985554 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92257200 0.54079749 0.67890521 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78120862 0.20132827 0.55642293 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91812757 0.42937276 0.58597096 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70183430 0.43743067 0.51450782 0.75427319 0.09993033 0.35997631 0.66469336 0.10903959 0.65337754 0.50372917 0.18838561 0.33807005 0.39190013 0.15143181 0.66279694 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82500896 0.71900767 0.58746120 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87977365 0.97878754 0.59493630 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68862904 0.90762738 0.51941340 0.77168890 0.62445543 0.35992596 0.66411233 0.58710084 0.66390296 0.51565450 0.68387604 0.33436541 0.40534951 0.60826749 0.67321123 0.55015703 0.34940097 0.69761765 0.54106131 0.27679536 0.58527934 0.83556317 0.78502656 0.69980802 0.11998088 0.36845113 0.67270645 0.16045253 0.64977710 0.62490809 0.72013581 0.46550636 0.76479840 0.48908310 0.58418402 0.76542780 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 0.61145138 0.22988587 0.56244772 0.08104178 0.01590358 0.61889659 0.77059311 0.86036605 0.69641291 0.14730389 0.27167364 0.67393524 0.11200936 0.61546507 0.65848664 0.79811679 0.52746295 0.76649943 0.52722004 0.58396282 0.80394390 0.37250109 0.65462620 0.70727110 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94981945 0.87286228 14.27979671 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.32990533 3.39479168 12.57067038 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.09065606 5.79761305 14.38186924 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.31981236 8.20374311 12.62143395 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88790270 1.21118302 14.47167176 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12362092 3.44621392 12.56077757 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.92371590 6.42640204 15.31949326 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.13861421 8.33525371 12.78391709 9.38416243 3.79009536 15.24934375 5.25243189 2.19752521 15.28513117 5.78098086 4.92222144 16.84238429 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95257242 1.82745981 12.94190680 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.43910447 4.29143098 13.92767025 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88645144 3.95972955 12.04046848 2.56083273 0.70821201 8.35056882 1.46461904 0.71215690 14.93058721 0.09233874 1.43358855 7.87808077 8.74267582 2.25318058 15.42533787 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.63686281 6.70846161 13.13855992 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64656611 9.21104942 13.85676520 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77336675 8.44790322 12.17900924 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.98983679 5.26970380 15.90517401 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.61234678 1.96180709 13.03569835 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94652884 4.18394557 13.72794014 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83889801 4.26246443 12.05372456 7.34987933 0.97375311 8.43340980 6.47698480 1.06251666 15.30711993 4.90849823 1.83568967 7.92019695 3.81880027 1.47560001 15.52779462 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.03915131 7.00624082 13.76285301 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.57279597 9.53761900 13.93797726 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71022173 8.84421163 12.16865092 7.51958358 6.08489354 8.43223021 6.47132306 5.72089846 15.55370610 5.02470246 6.66390697 7.83340583 3.94985534 5.92715307 15.77177727 5.36090615 3.40467486 16.34356307 5.27227454 2.69718256 13.71173709 8.14199491 7.64955001 16.39487835 1.16913209 3.59030572 15.75995144 1.56350080 6.33163599 14.64014676 7.01723378 4.53604293 17.91745218 4.76578223 5.69247603 17.93219756 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 5.95817791 2.24008148 13.17684520 0.78969704 0.15496957 14.49931126 7.50890585 8.38368211 16.31533880 1.43537624 2.64727488 15.78873914 1.09145505 5.99728859 15.42681429 7.77710540 5.13976777 17.95730337 5.13740078 5.69032059 18.83454043 3.62976982 6.37888717 16.56972100 -------------------------------------------------------------------------------------------------------- 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 1359 (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) : 0.4237851E+04 (-0.2386336E+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 = 46045.41414164 -Hartree energ DENC = -76151.57255077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07737932 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01937924 eigenvalues EBANDS = -1929.10858936 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.85091800 eV energy without entropy = 4237.87029724 energy(sigma->0) = 4237.85737774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4666751E+04 (-0.4569065E+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 = 46045.41414164 -Hartree energ DENC = -76151.57255077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07737932 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01465489 eigenvalues EBANDS = -6595.89363389 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.90009241 eV energy without entropy = -428.91474729 energy(sigma->0) = -428.90497737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138986E+03 (-0.5116734E+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 = 46045.41414164 -Hartree energ DENC = -76151.57255077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07737932 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04282262 eigenvalues EBANDS = -7109.82039294 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.79868372 eV energy without entropy = -942.84150634 energy(sigma->0) = -942.81295793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1224390E+02 (-0.1219823E+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 = 46045.41414164 -Hartree energ DENC = -76151.57255077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07737932 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04622199 eigenvalues EBANDS = -7122.06769608 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.04258749 eV energy without entropy = -955.08880948 energy(sigma->0) = -955.05799482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4011380E+00 (-0.4006064E+00) number of electron 560.0000280 magnetization augmentation part 51.8971153 magnetization Broyden mixing: rms(total) = 0.81209E+01 rms(broyden)= 0.81153E+01 rms(prec ) = 0.84330E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -76151.57255077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07737932 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04503387 eigenvalues EBANDS = -7122.46764598 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.44372551 eV energy without entropy = -955.48875939 energy(sigma->0) = -955.45873680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081096E+03 (-0.4706134E+02) number of electron 560.0000243 magnetization augmentation part 42.2595408 magnetization Broyden mixing: rms(total) = 0.37600E+01 rms(broyden)= 0.37577E+01 rms(prec ) = 0.37940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 1.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -77470.87157960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.91905976 PAW double counting = 45879.52066888 -45482.89286498 entropy T*S EENTRO = 0.10998295 eigenvalues EBANDS = -5755.25071805 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.33413839 eV energy without entropy = -847.44412135 energy(sigma->0) = -847.37079938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4031841E+00 (-0.1448276E+01) number of electron 560.0000242 magnetization augmentation part 41.5711806 magnetization Broyden mixing: rms(total) = 0.14678E+01 rms(broyden)= 0.14675E+01 rms(prec ) = 0.14974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2735 1.2735 1.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -77695.75922427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.05315526 PAW double counting = 65487.62533623 -65090.69209265 entropy T*S EENTRO = 0.06390573 eigenvalues EBANDS = -5541.35334726 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93095433 eV energy without entropy = -846.99486006 energy(sigma->0) = -846.95225624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.4272889E+00 (-0.1392026E+00) number of electron 560.0000243 magnetization augmentation part 41.7852733 magnetization Broyden mixing: rms(total) = 0.61994E+00 rms(broyden)= 0.61991E+00 rms(prec ) = 0.63807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4843 1.0592 1.0592 2.3345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -77799.15751118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.00735947 PAW double counting = 75405.57525425 -75008.67013482 entropy T*S EENTRO = 0.02411642 eigenvalues EBANDS = -5441.41406223 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50366545 eV energy without entropy = -846.52778188 energy(sigma->0) = -846.51170426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.6639230E-01 (-0.5965982E-01) number of electron 560.0000243 magnetization augmentation part 41.7247777 magnetization Broyden mixing: rms(total) = 0.12363E+00 rms(broyden)= 0.12358E+00 rms(prec ) = 0.13661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.4617 1.3674 1.0234 1.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -77919.72975054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.27981368 PAW double counting = 82739.69308768 -82343.30310786 entropy T*S EENTRO = 0.01838663 eigenvalues EBANDS = -5325.52701538 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43727315 eV energy without entropy = -846.45565978 energy(sigma->0) = -846.44340203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.2727673E-01 (-0.1397615E-01) number of electron 560.0000243 magnetization augmentation part 41.6720855 magnetization Broyden mixing: rms(total) = 0.13496E+00 rms(broyden)= 0.13452E+00 rms(prec ) = 0.15747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2360 2.4431 1.4538 1.0224 1.0224 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -77957.98775216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39991154 PAW double counting = 82937.67350126 -82541.31256713 entropy T*S EENTRO = 0.07867985 eigenvalues EBANDS = -5288.39308242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40999642 eV energy without entropy = -846.48867627 energy(sigma->0) = -846.43622304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.2062002E-01 (-0.2408464E-02) number of electron 560.0000241 magnetization augmentation part 41.6778968 magnetization Broyden mixing: rms(total) = 0.85100E-01 rms(broyden)= 0.84540E-01 rms(prec ) = 0.98065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1394 2.5120 1.5034 0.9716 0.9716 0.6651 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -77962.40033855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41425186 PAW double counting = 82830.64964450 -82434.26633107 entropy T*S EENTRO = 0.09860527 eigenvalues EBANDS = -5284.01652104 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38937640 eV energy without entropy = -846.48798167 energy(sigma->0) = -846.42224483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4056 total energy-change (2. order) : 0.2512523E-02 (-0.3221033E-02) number of electron 560.0000243 magnetization augmentation part 41.6810213 magnetization Broyden mixing: rms(total) = 0.79710E-01 rms(broyden)= 0.79398E-01 rms(prec ) = 0.95562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1150 2.5634 1.4584 0.9069 0.9069 1.0530 0.7377 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -77969.85217246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55496778 PAW double counting = 82805.62682828 -82409.21190441 entropy T*S EENTRO = 0.09897332 eigenvalues EBANDS = -5276.73486904 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38686388 eV energy without entropy = -846.48583721 energy(sigma->0) = -846.41985499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.7517628E-02 (-0.2060593E-02) number of electron 560.0000243 magnetization augmentation part 41.6838741 magnetization Broyden mixing: rms(total) = 0.86962E-01 rms(broyden)= 0.86923E-01 rms(prec ) = 0.10374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 2.5340 1.9996 1.0725 1.0725 0.9912 0.9912 0.4720 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -77982.88282941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67462889 PAW double counting = 82733.28628486 -82336.83780139 entropy T*S EENTRO = 0.10462593 eigenvalues EBANDS = -5263.85556777 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37934625 eV energy without entropy = -846.48397218 energy(sigma->0) = -846.41422156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.2740221E-02 (-0.4683438E-02) number of electron 560.0000242 magnetization augmentation part 41.6834239 magnetization Broyden mixing: rms(total) = 0.85727E-01 rms(broyden)= 0.84800E-01 rms(prec ) = 0.10394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 2.5667 2.0383 0.9649 0.9956 0.9956 0.8944 0.8944 0.2651 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78001.65201621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78800412 PAW double counting = 82451.85435609 -82055.35696315 entropy T*S EENTRO = 0.12227655 eigenvalues EBANDS = -5245.26357608 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37660603 eV energy without entropy = -846.49888258 energy(sigma->0) = -846.41736488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.5277387E-02 (-0.2486506E-02) number of electron 560.0000241 magnetization augmentation part 41.6833573 magnetization Broyden mixing: rms(total) = 0.58502E-01 rms(broyden)= 0.58248E-01 rms(prec ) = 0.67801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 2.5042 2.4723 1.0427 1.0427 0.8486 0.8486 0.6866 0.6866 0.3347 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78006.69042818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79892446 PAW double counting = 82426.40272907 -82029.88854327 entropy T*S EENTRO = 0.12430071 eigenvalues EBANDS = -5240.24962407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37132865 eV energy without entropy = -846.49562935 energy(sigma->0) = -846.41276221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4014681E-03 (-0.6039782E-03) number of electron 560.0000241 magnetization augmentation part 41.6830482 magnetization Broyden mixing: rms(total) = 0.65796E-01 rms(broyden)= 0.65765E-01 rms(prec ) = 0.75738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 2.5890 2.5890 0.9774 0.9774 1.0769 1.0769 0.7962 0.7962 0.5468 0.2927 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78015.05887464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83750647 PAW double counting = 82338.73021644 -81942.18953892 entropy T*S EENTRO = 0.12835367 eigenvalues EBANDS = -5231.95070578 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37173011 eV energy without entropy = -846.50008379 energy(sigma->0) = -846.41451467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.2226991E-02 (-0.3421594E-03) number of electron 560.0000241 magnetization augmentation part 41.6850987 magnetization Broyden mixing: rms(total) = 0.46031E-01 rms(broyden)= 0.46005E-01 rms(prec ) = 0.53651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1117 2.9700 2.5421 1.0512 1.0512 1.1527 1.1527 0.8716 0.8145 0.8145 0.4235 0.1916 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78021.92761206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86195906 PAW double counting = 82321.91015000 -81925.34990558 entropy T*S EENTRO = 0.12871481 eigenvalues EBANDS = -5225.12412199 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36950312 eV energy without entropy = -846.49821793 energy(sigma->0) = -846.41240806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1115990E-02 (-0.3332595E-03) number of electron 560.0000241 magnetization augmentation part 41.6838172 magnetization Broyden mixing: rms(total) = 0.27116E-01 rms(broyden)= 0.26904E-01 rms(prec ) = 0.32407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1274 3.2223 2.5471 1.4553 1.0197 1.0197 0.9159 0.9159 1.0647 0.9361 0.6574 0.4004 0.1916 0.3108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78032.44123212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90132795 PAW double counting = 82318.96245034 -81922.38659594 entropy T*S EENTRO = 0.13166107 eigenvalues EBANDS = -5214.66954305 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37061911 eV energy without entropy = -846.50228018 energy(sigma->0) = -846.41450614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) :-0.2270291E-02 (-0.3836626E-03) number of electron 560.0000241 magnetization augmentation part 41.6842322 magnetization Broyden mixing: rms(total) = 0.18816E-01 rms(broyden)= 0.18625E-01 rms(prec ) = 0.22399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1261 3.2724 2.5514 1.6604 1.0757 1.0757 1.0006 1.0006 1.0229 1.0229 0.5928 0.5928 0.1916 0.3973 0.3080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78039.42183394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92549108 PAW double counting = 82336.11403893 -81939.53462398 entropy T*S EENTRO = 0.13359192 eigenvalues EBANDS = -5207.72086605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37288940 eV energy without entropy = -846.50648133 energy(sigma->0) = -846.41742004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1850817E-02 (-0.1321613E-03) number of electron 560.0000241 magnetization augmentation part 41.6826751 magnetization Broyden mixing: rms(total) = 0.12360E-01 rms(broyden)= 0.12350E-01 rms(prec ) = 0.15048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1280 3.3082 2.5679 1.9127 1.0468 1.0468 1.0497 1.0497 1.0817 0.9370 0.7044 0.7044 0.6123 0.1916 0.3969 0.3095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78043.34484027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93761087 PAW double counting = 82354.42827079 -81957.85512319 entropy T*S EENTRO = 0.13556974 eigenvalues EBANDS = -5203.80754079 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37474022 eV energy without entropy = -846.51030996 energy(sigma->0) = -846.41993013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) :-0.1511751E-02 (-0.5382739E-04) number of electron 560.0000241 magnetization augmentation part 41.6825293 magnetization Broyden mixing: rms(total) = 0.12669E-01 rms(broyden)= 0.12650E-01 rms(prec ) = 0.15146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2113 4.1924 2.6052 2.3832 1.1148 1.1148 1.0482 1.0482 1.0246 1.0246 0.8170 0.8170 0.6478 0.6478 0.1916 0.3953 0.3091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78045.83925932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94152208 PAW double counting = 82377.72887167 -81981.15801349 entropy T*S EENTRO = 0.13554569 eigenvalues EBANDS = -5201.31623123 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37625197 eV energy without entropy = -846.51179766 energy(sigma->0) = -846.42143387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.2522486E-02 (-0.8322948E-04) number of electron 560.0000241 magnetization augmentation part 41.6818755 magnetization Broyden mixing: rms(total) = 0.40204E-02 rms(broyden)= 0.39454E-02 rms(prec ) = 0.51070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2402 5.0630 2.6684 2.4845 1.1153 1.1153 1.0872 1.0872 0.8962 0.8962 0.8901 0.8901 0.7036 0.7036 0.5868 0.1916 0.3950 0.3092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78051.77765121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95730201 PAW double counting = 82393.88952965 -81997.32107613 entropy T*S EENTRO = 0.13864288 eigenvalues EBANDS = -5195.39683428 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37877446 eV energy without entropy = -846.51741733 energy(sigma->0) = -846.42498875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.7904219E-03 (-0.3649715E-04) number of electron 560.0000241 magnetization augmentation part 41.6817428 magnetization Broyden mixing: rms(total) = 0.46475E-02 rms(broyden)= 0.46396E-02 rms(prec ) = 0.54239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2428 5.4308 2.7189 2.4872 1.1529 1.1529 1.0324 1.0324 1.1103 1.1103 0.7547 0.7547 0.8323 0.8155 0.1916 0.5448 0.5448 0.3092 0.3951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78053.09584458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95989402 PAW double counting = 82396.83503853 -82000.26759571 entropy T*S EENTRO = 0.13911708 eigenvalues EBANDS = -5194.08148687 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37956488 eV energy without entropy = -846.51868196 energy(sigma->0) = -846.42593724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2913 total energy-change (2. order) :-0.5582838E-03 (-0.5426456E-05) number of electron 560.0000241 magnetization augmentation part 41.6817969 magnetization Broyden mixing: rms(total) = 0.27285E-02 rms(broyden)= 0.27236E-02 rms(prec ) = 0.33401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 6.0404 2.8300 2.4509 1.9318 1.0692 1.0692 1.1453 1.1453 1.0227 1.0227 0.8434 0.8434 0.6883 0.6883 0.6394 0.6394 0.1916 0.3092 0.3951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78053.86150963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95934718 PAW double counting = 82395.90844439 -81999.34227548 entropy T*S EENTRO = 0.13951859 eigenvalues EBANDS = -5193.31496085 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38012316 eV energy without entropy = -846.51964175 energy(sigma->0) = -846.42662936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2823 total energy-change (2. order) :-0.7120928E-03 (-0.1206504E-04) number of electron 560.0000241 magnetization augmentation part 41.6818165 magnetization Broyden mixing: rms(total) = 0.42007E-02 rms(broyden)= 0.41796E-02 rms(prec ) = 0.52380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 6.9463 2.7661 2.5007 2.5007 1.0585 1.0585 1.0768 1.0768 1.0693 1.0693 0.9714 0.9714 0.7702 0.7702 0.6198 0.6198 0.6101 0.1916 0.3092 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78054.63863533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95864853 PAW double counting = 82392.33235785 -81995.76754353 entropy T*S EENTRO = 0.13999835 eigenvalues EBANDS = -5192.53697376 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38083526 eV energy without entropy = -846.52083361 energy(sigma->0) = -846.42750137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.2066648E-03 (-0.7546127E-05) number of electron 560.0000241 magnetization augmentation part 41.6819316 magnetization Broyden mixing: rms(total) = 0.20483E-02 rms(broyden)= 0.20409E-02 rms(prec ) = 0.25248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 7.1124 2.8051 2.5444 2.5444 1.0532 1.0532 1.2715 1.0616 1.0616 1.0667 0.9593 0.9593 0.7849 0.7849 0.1916 0.6229 0.6229 0.5963 0.5963 0.3092 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78054.95622810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95829818 PAW double counting = 82391.58651005 -81995.02079438 entropy T*S EENTRO = 0.14012604 eigenvalues EBANDS = -5192.22026634 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38104192 eV energy without entropy = -846.52116796 energy(sigma->0) = -846.42775060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2949 total energy-change (2. order) :-0.6453912E-04 (-0.4885931E-05) number of electron 560.0000241 magnetization augmentation part 41.6819520 magnetization Broyden mixing: rms(total) = 0.12388E-02 rms(broyden)= 0.12234E-02 rms(prec ) = 0.13358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 7.1079 2.7006 2.7006 2.6119 1.3946 1.0623 1.0623 1.1639 1.1639 1.0695 0.9309 0.8380 0.6728 0.6728 0.7241 0.7241 0.6416 0.6416 0.1916 0.5884 0.3092 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78055.02072858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95804109 PAW double counting = 82391.88892056 -81995.32256702 entropy T*S EENTRO = 0.14015698 eigenvalues EBANDS = -5192.15624213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38110646 eV energy without entropy = -846.52126344 energy(sigma->0) = -846.42782545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3279499E-04 (-0.6878473E-06) number of electron 560.0000241 magnetization augmentation part 41.6820020 magnetization Broyden mixing: rms(total) = 0.12712E-02 rms(broyden)= 0.12665E-02 rms(prec ) = 0.14117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 7.3060 3.1729 2.6726 1.9963 1.9963 1.4331 1.4331 1.0502 1.0502 1.0605 1.0605 0.8945 0.8945 0.7910 0.7910 0.1916 0.6474 0.6474 0.7246 0.3092 0.3950 0.6170 0.6170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78054.99954680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95754587 PAW double counting = 82391.62577929 -81995.05895451 entropy T*S EENTRO = 0.14010153 eigenvalues EBANDS = -5192.17737728 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38113926 eV energy without entropy = -846.52124079 energy(sigma->0) = -846.42783977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.4780041E-04 (-0.9716645E-06) number of electron 560.0000241 magnetization augmentation part 41.6819880 magnetization Broyden mixing: rms(total) = 0.11309E-02 rms(broyden)= 0.11289E-02 rms(prec ) = 0.13339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 7.6241 3.5685 2.4423 2.4202 2.4202 1.2773 1.2773 1.0503 1.0503 1.1316 1.1316 0.8403 0.8403 0.9660 0.7708 0.7708 0.1916 0.6322 0.6322 0.7463 0.3092 0.3950 0.6783 0.6024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78055.08624340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95795847 PAW double counting = 82392.88809086 -81996.32117525 entropy T*S EENTRO = 0.14014209 eigenvalues EBANDS = -5192.09127246 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38118706 eV energy without entropy = -846.52132914 energy(sigma->0) = -846.42790108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1612517E-04 (-0.8681287E-06) number of electron 560.0000241 magnetization augmentation part 41.6818890 magnetization Broyden mixing: rms(total) = 0.55850E-03 rms(broyden)= 0.55020E-03 rms(prec ) = 0.60537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 7.7527 3.9206 2.5146 2.4839 2.4839 1.2587 1.2587 1.0556 1.0556 1.1063 1.1063 0.8902 0.8902 0.9411 0.9411 0.7825 0.7825 0.1916 0.3092 0.3950 0.6215 0.6215 0.6277 0.6277 0.6113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78055.12619294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95876000 PAW double counting = 82392.29281111 -81995.72603116 entropy T*S EENTRO = 0.14024097 eigenvalues EBANDS = -5192.05210379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38120318 eV energy without entropy = -846.52144415 energy(sigma->0) = -846.42795017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.6744885E-05 (-0.1930545E-06) number of electron 560.0000241 magnetization augmentation part 41.6818890 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46045.41414164 -Hartree energ DENC = -78055.12408070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95867046 PAW double counting = 82392.40316766 -81995.83636646 entropy T*S EENTRO = 0.14023859 eigenvalues EBANDS = -5192.05415211 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38120993 eV energy without entropy = -846.52144851 energy(sigma->0) = -846.42795612 -------------------------------------------------------------------------------------------------------- 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 57492.12646 57441.44552-68888.34644 2.25700 309.34743 -150.20895 Hartree 67595.22933 67220.34939-56760.41767 31.04767 302.87477 -42.65521 E(xc) -2611.13938 -2609.40716 -2610.81722 0.80247 -0.14908 -0.33569 Local ************************117759.50661 -9.94938 -615.01165 150.53739 n-local -803.65999 -795.61644 -779.59145 -9.43961 -0.77785 -4.31903 augment 337.08414 331.41232 328.84693 -0.30787 0.30404 3.11926 Kinetic 10558.62225 10467.32530 10425.56235 -6.83642 3.71976 46.67724 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7634483 -25.7884695 -41.6596886 7.5738514 0.3074206 2.8150032 in kB -11.3534918 -18.5739295 -30.0050423 5.4550031 0.2214171 2.0274825 external PRESSURE = -19.9774878 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.039933 0.049452 0.025437 3.59852 1.21201 7.19910 -0.068236 -0.053591 0.027917 2.94982 0.87286 14.27980 0.018061 -0.053531 -0.210032 0.93550 3.87752 3.50982 -0.018117 -0.008339 0.091237 0.86725 3.72603 10.84013 -0.266797 0.308547 -0.748506 3.38170 3.61775 5.35951 0.016017 0.012876 0.073748 3.32991 3.39479 12.57067 0.067823 0.038353 0.081789 1.21249 6.15458 8.95201 -0.047272 -0.159488 0.106547 3.65594 6.08705 7.18763 0.018088 0.023666 0.118227 3.09066 5.79761 14.38187 -0.109045 0.080458 -0.109131 1.06302 8.73520 3.43736 0.015719 -0.006621 0.095443 0.81718 8.54004 10.86348 0.183964 -0.051941 -0.065147 3.46113 8.49872 5.35635 -0.000964 -0.049074 0.097659 3.31981 8.20374 12.62143 0.094517 -0.089859 -0.046848 6.04509 1.69179 9.06343 0.067358 -0.084302 -0.232525 8.42924 0.96791 7.22369 0.077128 -0.002926 -0.001430 7.88790 1.21118 14.47167 0.137519 -0.006317 -0.016689 5.77098 3.59982 3.48316 0.011930 0.024308 0.078028 5.80366 4.14238 10.80307 -0.191868 0.887781 -0.285115 8.20936 3.39079 5.37960 0.034655 -0.003045 0.101884 8.12362 3.44621 12.56078 -0.045668 0.034208 -0.069744 6.11699 6.61877 9.02632 -0.054596 -0.072266 0.112248 8.49158 5.89577 7.15046 -0.006904 0.033333 0.092249 7.92372 6.42640 15.31949 -0.166461 -0.009705 0.058353 5.84218 8.47711 3.46119 -0.001012 0.014659 0.086305 5.70641 9.01642 10.85556 0.357465 -0.681550 0.516871 8.30775 8.28976 5.30811 0.004077 -0.011758 0.123471 8.13861 8.33525 12.78392 0.101750 0.197936 -0.147333 9.38416 3.79010 15.24934 -0.011330 -0.095004 -0.046589 5.25243 2.19753 15.28513 0.014735 0.112802 0.025880 5.78098 4.92222 16.84238 0.340793 -0.186510 -0.160141 0.65333 0.17188 2.42458 -0.009404 -0.011345 -0.034495 0.74994 0.30361 10.27605 -0.110996 0.007993 -0.084208 2.89341 2.36961 6.29161 -0.002731 0.040906 -0.021196 2.95257 1.82746 12.94191 0.019156 -0.007945 0.006903 1.46045 2.64167 2.52413 0.009637 0.007338 -0.044522 1.47769 2.71859 9.72552 -0.028039 -0.108446 -0.053025 4.03057 4.79419 6.27937 0.009793 -0.110839 -0.062089 3.43910 4.29143 13.92767 -0.003744 -0.022116 0.076406 4.48867 3.03385 4.31613 0.057474 -0.022189 -0.051380 4.32554 3.67707 11.26406 -0.481788 -0.696539 1.214420 2.12600 4.26732 4.55778 -0.074284 0.019621 -0.055141 1.88645 3.95973 12.04047 -0.011930 -0.004464 0.027705 2.56083 0.70821 8.35057 0.042753 -0.002059 -0.028055 1.46462 0.71216 14.93059 0.007363 0.011385 0.023785 0.09234 1.43359 7.87808 -0.025245 0.024456 -0.040325 8.74268 2.25318 15.42534 -0.040241 0.073280 -0.011037 0.45069 5.09392 2.57366 0.007846 -0.001465 -0.020256 0.64666 5.15975 10.10701 -0.247026 0.133220 -0.356052 2.96019 7.25541 6.28748 -0.024485 0.084811 -0.070731 3.63686 6.70846 13.13856 -0.066979 0.017741 0.059689 1.57142 7.45479 2.50207 0.003620 -0.013390 -0.036057 1.35941 7.60751 9.65855 -0.022981 0.101525 0.069925 4.06550 9.69238 6.28906 0.018321 -0.063443 -0.043177 3.64657 9.21105 13.85677 -0.043936 0.016946 0.089924 4.59993 7.91068 4.35144 0.059564 0.007778 -0.046496 4.24174 8.50351 11.33393 0.320928 0.212080 -0.392426 2.23129 9.13437 4.50555 -0.070241 0.022249 -0.056475 1.77337 8.44790 12.17901 -0.038882 0.050134 0.013958 2.65578 5.64968 8.40041 0.025859 0.021255 -0.056385 0.23574 6.28246 7.66394 0.007081 0.047563 -0.057423 8.98984 5.26970 15.90517 0.131273 -0.004659 -0.003363 5.39286 9.64919 2.45196 0.026753 -0.018102 -0.029321 5.56414 0.80571 10.34677 0.081507 -0.048611 0.258465 7.92117 1.92295 6.01240 -0.025808 0.064523 -0.028580 7.61235 1.96181 13.03570 -0.027705 0.005194 0.024894 6.29447 2.33133 2.54012 -0.007905 -0.006516 -0.034334 6.37552 3.18754 9.61375 0.062752 -0.054192 0.201400 8.52188 4.35878 6.64657 -0.008697 -0.108617 -0.089734 8.94653 4.18395 13.72794 0.004496 0.055745 0.096954 9.45771 3.23266 4.35854 0.093612 -0.016256 -0.080168 9.17844 3.20512 11.41567 1.096338 -0.325214 -1.745453 6.93539 3.97313 4.56129 -0.070169 0.020302 -0.053473 6.83890 4.26246 12.05372 0.054576 -0.027120 0.036695 7.34988 0.97375 8.43341 -0.101872 0.029212 0.068748 6.47698 1.06252 15.30712 0.054786 -0.178322 0.023611 4.90850 1.83569 7.92020 0.042576 0.016400 0.057689 3.81880 1.47560 15.52779 -0.087908 -0.017459 0.085530 5.35614 4.78866 2.48025 0.013580 0.010940 -0.047848 5.68422 5.66589 10.26642 -0.201466 0.033004 -0.325595 8.00619 6.80270 5.89388 -0.017442 0.077159 -0.070271 8.03915 7.00624 13.76285 0.054186 -0.072899 -0.033783 6.33458 7.19421 2.52223 0.012296 0.002249 -0.032391 6.27448 8.11851 9.63065 -0.017103 0.124890 -0.048571 8.62408 9.22829 6.60010 0.003308 -0.073621 -0.061611 8.57280 9.53762 13.93798 -0.005410 0.015251 0.009602 9.55504 8.15649 4.28762 0.094968 -0.006225 -0.075040 9.08290 8.09782 11.38952 -1.041037 0.255036 2.155613 7.03777 8.88650 4.49301 -0.086722 0.050131 -0.078049 6.71022 8.84421 12.16865 -0.055285 -0.003685 -0.028356 7.51958 6.08489 8.43223 -0.003062 -0.013604 -0.028378 6.47132 5.72090 15.55371 -0.170890 -0.016815 0.171887 5.02470 6.66391 7.83341 -0.032409 0.017032 -0.081776 3.94986 5.92715 15.77178 0.020690 -0.068601 -0.109965 5.36091 3.40467 16.34356 0.021396 0.304221 0.130729 5.27227 2.69718 13.71174 -0.089139 0.051510 -0.048732 8.14199 7.64955 16.39488 0.050658 0.015823 0.031155 1.16913 3.59031 15.75995 0.009512 0.030583 0.014015 1.56350 6.33164 14.64015 0.107213 -0.058428 0.023386 7.01723 4.53604 17.91745 0.052526 0.006440 -0.016153 4.76578 5.69248 17.93220 0.157178 -0.067085 0.206973 0.96103 1.11568 2.52083 -0.000593 -0.004170 0.005504 1.90207 2.92574 1.70741 0.006737 -0.011839 0.019504 0.89076 5.98822 2.57460 -0.000955 -0.009402 0.010922 2.00258 7.70348 1.66802 0.000978 -0.009562 0.035224 5.72800 0.84158 2.53904 0.001423 -0.014102 -0.012283 6.67070 2.59686 1.68494 0.001393 -0.005768 0.023956 5.73064 5.71084 2.54542 0.005691 -0.007654 0.008178 6.72419 7.44694 1.66909 0.007955 -0.013014 0.031402 5.95818 2.24008 13.17685 0.035469 0.012778 -0.028008 0.78970 0.15497 14.49931 -0.086222 -0.031379 -0.018242 7.50891 8.38368 16.31534 0.061450 0.040437 0.050879 1.43538 2.64727 15.78874 0.006428 0.036799 0.001797 1.09146 5.99729 15.42681 0.000247 0.028445 -0.052515 7.77711 5.13977 17.95730 0.053295 -0.015882 -0.062990 5.13740 5.69032 18.83454 0.016242 -0.105838 -0.192009 3.62977 6.37889 16.56972 -0.125552 0.081946 -0.003544 ----------------------------------------------------------------------------------- total drift: 0.001852 -0.019587 0.062886 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3812099258 eV energy without entropy= -846.5214485131 energy(sigma->0) = -846.42795612 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.933 0.477 2.017 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.988 0.503 2.121 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.121 13 0.619 0.974 0.508 2.102 14 0.627 0.998 0.527 2.152 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.040 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.938 0.463 2.020 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.519 2.116 28 0.597 0.883 0.425 1.905 29 0.622 0.955 0.473 2.050 30 0.624 0.974 0.496 2.094 31 0.606 0.907 0.441 1.954 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 2.973 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 1.236 3.008 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.239 3.006 0.006 4.251 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.237 2.960 0.006 4.202 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.238 2.990 0.006 4.235 52 1.238 2.972 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 2.985 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.955 0.006 4.201 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 4.239 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 1.241 2.998 0.007 4.246 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 1.239 2.957 0.006 4.203 77 1.231 3.005 0.005 4.241 78 1.243 2.977 0.007 4.227 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 2.967 0.004 4.199 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 2.946 0.005 4.183 87 1.229 3.008 0.004 4.242 88 1.238 2.951 0.005 4.194 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 1.238 2.971 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.239 2.988 0.009 4.236 95 1.227 2.997 0.004 4.228 96 1.246 2.980 0.011 4.237 97 1.244 2.952 0.011 4.208 98 1.245 2.957 0.011 4.213 99 1.244 2.960 0.010 4.214 100 1.246 2.941 0.010 4.198 101 1.248 2.942 0.011 4.201 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 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 0.153 0.006 0.000 0.160 116 0.153 0.006 0.000 0.159 117 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 108.12 239.28 16.09 363.49 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): 1085.316 User time (sec): 861.684 System time (sec): 223.631 Elapsed time (sec): 1085.944 Maximum memory used (kb): 950756. Average memory used (kb): N/A Minor page faults: 340410 Major page faults: 0 Voluntary context switches: 25972