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 05:11:02 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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.65 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.351 0.538- 39 1.64 43 1.64 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 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.319 0.598 0.616- 94 1.61 39 1.63 99 1.64 51 1.65 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.657 0.653- 92 1.63 97 1.64 82 1.66 62 1.69 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.543 0.221 0.653- 95 1.61 78 1.62 96 1.65 76 1.68 31 0.606 0.497 0.720- 95 1.65 101 1.66 92 1.67 100 1.67 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.305 0.190 0.553- 3 1.65 7 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.356 0.442 0.596- 10 1.63 7 1.64 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.407 0.515- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.376 0.689 0.562- 14 1.62 10 1.65 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.944 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.182 0.866 0.520- 14 1.63 12 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.928 0.543 0.678- 29 1.67 24 1.69 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.782 0.200 0.556- 21 1.64 17 1.65 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.667 0.101 0.652- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.149 0.663- 30 1.62 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.826 0.718 0.587- 28 1.66 24 1.66 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.885 0.979 0.594- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.67 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.666 0.579 0.663- 24 1.63 31 1.67 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.400 0.618 0.676- 117 0.95 10 1.61 95 0.555 0.344 0.698- 30 1.61 31 1.65 96 0.543 0.275 0.586- 110 0.98 30 1.65 97 0.831 0.781 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.160 0.649 0.623- 114 0.98 10 1.64 100 0.733 0.451 0.764- 115 0.97 31 1.67 101 0.507 0.582 0.766- 116 0.97 31 1.66 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.614 0.231 0.562- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.770 0.859 0.695- 97 0.97 113 0.147 0.268 0.673- 98 0.98 114 0.110 0.616 0.657- 99 0.98 115 0.809 0.515 0.768- 100 0.97 116 0.534 0.574 0.805- 101 0.97 117 0.370 0.672 0.707- 94 0.95 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) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.304478210 0.089351000 0.609445370 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.342650300 0.351086910 0.537596060 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.319038610 0.598274830 0.616219850 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340667290 0.841342530 0.538662680 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811857420 0.122260760 0.616966220 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.833003730 0.353686580 0.536175980 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812162730 0.656621960 0.652900350 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835752470 0.855736340 0.545283100 0.964550340 0.388472650 0.650603540 0.543165710 0.220544060 0.652806090 0.605518550 0.497194090 0.720123600 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305344280 0.189598210 0.552912080 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355596290 0.442318020 0.596306640 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.193335660 0.406633370 0.514508830 0.261885800 0.073200270 0.356510000 0.151139790 0.073927250 0.637036890 0.008559350 0.147641230 0.336342060 0.895903020 0.231474360 0.658029390 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.376183600 0.688780030 0.561565420 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372876330 0.943692680 0.591800500 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181983900 0.866440450 0.519703620 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927511890 0.542715790 0.677983510 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.782167610 0.200394510 0.555917730 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916465820 0.429699540 0.586168760 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.701044120 0.437062090 0.514651430 0.753356380 0.100451130 0.360046030 0.666530690 0.100580330 0.651910130 0.502812360 0.188906410 0.338139770 0.395093970 0.148550890 0.663033660 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.826498650 0.717893480 0.586893640 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885291680 0.978676730 0.593597790 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688512990 0.908238000 0.519419000 0.770772090 0.624976230 0.359995680 0.665722430 0.578889230 0.662834850 0.514737690 0.684396840 0.334435130 0.400445150 0.618053240 0.675668670 0.554927220 0.343960470 0.698197860 0.543192650 0.274633840 0.586141770 0.830764270 0.780984900 0.699109520 0.121014790 0.365455880 0.672383660 0.159682870 0.649366840 0.623256860 0.733324910 0.451442910 0.763656730 0.506526830 0.581718810 0.765813410 0.097708310 0.115016470 0.107670390 0.194281350 0.300771950 0.072949800 0.090496510 0.615055630 0.109965350 0.204595300 0.791082100 0.071268450 0.586913040 0.086887250 0.108447700 0.683656500 0.267020260 0.071990670 0.587183350 0.586589550 0.108719710 0.689145210 0.764754320 0.071313980 0.613660830 0.230773250 0.562257760 0.081277560 0.016790700 0.618627380 0.769584600 0.858961880 0.695258340 0.146951360 0.268254240 0.673424370 0.109961280 0.616354370 0.656808750 0.809427190 0.514979880 0.767682170 0.534261670 0.573872610 0.805389780 0.369741610 0.672424210 0.706935380 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) 0.12270821 0.13100301 0.38622428 0.36837736 0.12490156 0.30736002 0.30447821 0.08935100 0.60944537 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34265030 0.35108691 0.53759606 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31903861 0.59827483 0.61621985 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34066729 0.84134253 0.53866268 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81185742 0.12226076 0.61696622 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83300373 0.35368658 0.53617598 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81216273 0.65662196 0.65290035 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83575247 0.85573634 0.54528310 0.96455034 0.38847265 0.65060354 0.54316571 0.22054406 0.65280609 0.60551855 0.49719409 0.72012360 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30534428 0.18959821 0.55291208 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35559629 0.44231802 0.59630664 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19333566 0.40663337 0.51450883 0.26188580 0.07320027 0.35651000 0.15113979 0.07392725 0.63703689 0.00855935 0.14764123 0.33634206 0.89590302 0.23147436 0.65802939 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37618360 0.68878003 0.56156542 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37287633 0.94369268 0.59180050 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18198390 0.86644045 0.51970362 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92751189 0.54271579 0.67798351 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78216761 0.20039451 0.55591773 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91646582 0.42969954 0.58616876 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70104412 0.43706209 0.51465143 0.75335638 0.10045113 0.36004603 0.66653069 0.10058033 0.65191013 0.50281236 0.18890641 0.33813977 0.39509397 0.14855089 0.66303366 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82649865 0.71789348 0.58689364 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88529168 0.97867673 0.59359779 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68851299 0.90823800 0.51941900 0.77077209 0.62497623 0.35999568 0.66572243 0.57888923 0.66283485 0.51473769 0.68439684 0.33443513 0.40044515 0.61805324 0.67566867 0.55492722 0.34396047 0.69819786 0.54319265 0.27463384 0.58614177 0.83076427 0.78098490 0.69910952 0.12101479 0.36545588 0.67238366 0.15968287 0.64936684 0.62325686 0.73332491 0.45144291 0.76365673 0.50652683 0.58171881 0.76581341 0.09770831 0.11501647 0.10767039 0.19428135 0.30077195 0.07294980 0.09049651 0.61505563 0.10996535 0.20459530 0.79108210 0.07126845 0.58691304 0.08688725 0.10844770 0.68365650 0.26702026 0.07199067 0.58718335 0.58658955 0.10871971 0.68914521 0.76475432 0.07131398 0.61366083 0.23077325 0.56225776 0.08127756 0.01679070 0.61862738 0.76958460 0.85896188 0.69525834 0.14695136 0.26825424 0.67342437 0.10996128 0.61635437 0.65680875 0.80942719 0.51497988 0.76768217 0.53426167 0.57387261 0.80538978 0.36974161 0.67242421 0.70693538 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96693311 0.87066474 14.27789111 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33889417 3.42110320 12.59462846 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.10881431 5.82978139 14.43660146 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31957109 8.19831084 12.61961689 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91099849 1.19134797 14.45408717 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11705491 3.44643522 12.56135928 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91397353 6.39833450 15.29594047 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14383951 8.33856873 12.77471798 9.39888717 3.78540181 15.24213154 5.29278049 2.14905189 15.29373218 5.90036652 4.84481832 16.87082526 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97537237 1.84750563 12.95344728 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.46504404 4.31008833 13.97008114 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.88392454 3.96236568 12.05374823 2.55189904 0.71328685 8.35220220 1.47275448 0.72037078 14.92429641 0.08340505 1.43866339 7.87971415 8.72996572 2.25556024 15.41610198 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.66565338 6.71169302 13.15617496 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63342628 9.19564346 13.86451274 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77330936 8.44287301 12.17545010 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03797266 5.28839633 15.88358072 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.62169149 1.95270823 13.02386268 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93033622 4.18712982 13.73257414 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.83119824 4.25887286 12.05708901 7.34094564 0.97882796 8.43504318 6.49488833 0.98008692 15.27274191 4.89956454 1.84076451 7.92183033 3.84992207 1.44752741 15.53334042 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.05366733 6.99538380 13.74955639 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62656542 9.53653923 13.90661907 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70909090 8.85016171 12.16878212 7.51064989 6.08996838 8.43386359 6.48701239 5.64088190 15.52868276 5.01576877 6.66898182 7.83503921 3.90206568 6.02250855 15.82934939 5.40738841 3.35166089 16.35715604 5.29304300 2.67612002 13.73194182 8.09523289 7.61016678 16.37851412 1.17920684 3.56111904 15.75238922 1.55600098 6.32763829 14.60146227 7.14575259 4.39900418 17.89070550 4.93575952 5.66845423 17.94123151 0.95210104 1.12075729 2.52246744 1.89313964 2.93081813 1.70904457 0.88182695 5.99329888 2.57623303 1.99364207 7.70855713 1.66965444 5.71906847 0.84665717 2.54067801 6.66176771 2.60193086 1.68657438 5.72170246 5.71591628 2.54705058 6.71525145 7.45201082 1.67072110 5.97970750 2.24872840 13.17239488 0.79199455 0.16361395 14.49300430 7.49907861 8.36999943 16.28828991 1.43194108 2.61395516 15.77677064 1.07149790 6.00595421 15.38750522 7.88731756 5.01812874 17.98501222 5.20601668 5.59199835 18.86841404 3.60288057 6.55231668 16.56185586 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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 1347 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) : 0.4235796E+04 (-0.2386174E+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 = 46078.58576993 -Hartree energ DENC = -76186.58445517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87686118 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00828740 eigenvalues EBANDS = -1929.15002353 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.79635622 eV energy without entropy = 4235.78806882 energy(sigma->0) = 4235.79359376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664016E+04 (-0.4564980E+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 = 46078.58576993 -Hartree energ DENC = -76186.58445517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87686118 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01084582 eigenvalues EBANDS = -6593.16818047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.21924230 eV energy without entropy = -428.23008812 energy(sigma->0) = -428.22285757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146124E+03 (-0.5123998E+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 = 46078.58576993 -Hartree energ DENC = -76186.58445517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87686118 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08241262 eigenvalues EBANDS = -7107.85212699 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.83162202 eV energy without entropy = -942.91403464 energy(sigma->0) = -942.85909289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1226403E+02 (-0.1221849E+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 = 46078.58576993 -Hartree energ DENC = -76186.58445517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87686118 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08976296 eigenvalues EBANDS = -7120.12350617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.09565087 eV energy without entropy = -955.18541382 energy(sigma->0) = -955.12557185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4029948E+00 (-0.4024624E+00) number of electron 560.0000438 magnetization augmentation part 51.8937300 magnetization Broyden mixing: rms(total) = 0.81175E+01 rms(broyden)= 0.81118E+01 rms(prec ) = 0.84300E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -76186.58445517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87686118 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08795910 eigenvalues EBANDS = -7120.52469708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.49864564 eV energy without entropy = -955.58660474 energy(sigma->0) = -955.52796534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080946E+03 (-0.4710147E+02) number of electron 560.0000367 magnetization augmentation part 42.2524368 magnetization Broyden mixing: rms(total) = 0.37595E+01 rms(broyden)= 0.37571E+01 rms(prec ) = 0.37931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 1.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -77512.17371328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.72417961 PAW double counting = 45856.30823488 -45459.67416284 entropy T*S EENTRO = 0.10588621 eigenvalues EBANDS = -5746.99736792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.40400241 eV energy without entropy = -847.50988862 energy(sigma->0) = -847.43929781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5180799E+00 (-0.1467388E+01) number of electron 560.0000366 magnetization augmentation part 41.5679830 magnetization Broyden mixing: rms(total) = 0.14691E+01 rms(broyden)= 0.14689E+01 rms(prec ) = 0.14982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 1.2801 1.2801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -77731.18010365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.84266336 PAW double counting = 65408.16444333 -65011.21493063 entropy T*S EENTRO = 0.04813860 eigenvalues EBANDS = -5538.84907442 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88592249 eV energy without entropy = -846.93406108 energy(sigma->0) = -846.90196868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3608765E+00 (-0.9672897E-01) number of electron 560.0000367 magnetization augmentation part 41.7628481 magnetization Broyden mixing: rms(total) = 0.60695E+00 rms(broyden)= 0.60675E+00 rms(prec ) = 0.62825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 1.0729 1.0729 2.3232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -77844.08044124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.87462858 PAW double counting = 75612.87987787 -75215.95460233 entropy T*S EENTRO = 0.08795674 eigenvalues EBANDS = -5429.63540649 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52504595 eV energy without entropy = -846.61300269 energy(sigma->0) = -846.55436487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) : 0.4842417E-01 (-0.5847501E-01) number of electron 560.0000368 magnetization augmentation part 41.7269864 magnetization Broyden mixing: rms(total) = 0.16620E+00 rms(broyden)= 0.16576E+00 rms(prec ) = 0.18358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 2.5220 1.1069 1.1069 0.6753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -77947.33738021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.93623396 PAW double counting = 82391.29994478 -81994.84500615 entropy T*S EENTRO = 0.06485735 eigenvalues EBANDS = -5330.89821244 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47662179 eV energy without entropy = -846.54147914 energy(sigma->0) = -846.49824090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) : 0.2918897E-01 (-0.3078804E-01) number of electron 560.0000366 magnetization augmentation part 41.6902682 magnetization Broyden mixing: rms(total) = 0.14252E+00 rms(broyden)= 0.14226E+00 rms(prec ) = 0.16045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 2.5181 1.1154 1.1154 0.5147 0.5147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -77982.14841278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07337787 PAW double counting = 83252.71051689 -82856.33048369 entropy T*S EENTRO = 0.07662672 eigenvalues EBANDS = -5297.13199876 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44743282 eV energy without entropy = -846.52405954 energy(sigma->0) = -846.47297506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.1978782E-01 (-0.1013530E-01) number of electron 560.0000368 magnetization augmentation part 41.6844164 magnetization Broyden mixing: rms(total) = 0.12447E+00 rms(broyden)= 0.12412E+00 rms(prec ) = 0.13991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1000 2.5472 1.1421 1.1421 0.7402 0.7402 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -77987.16371027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12001145 PAW double counting = 83117.59730474 -82721.19881840 entropy T*S EENTRO = 0.07976440 eigenvalues EBANDS = -5292.16513784 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42764500 eV energy without entropy = -846.50740940 energy(sigma->0) = -846.45423314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3732 total energy-change (2. order) : 0.1429437E-01 (-0.8080127E-02) number of electron 560.0000367 magnetization augmentation part 41.6824991 magnetization Broyden mixing: rms(total) = 0.11596E+00 rms(broyden)= 0.11550E+00 rms(prec ) = 0.14108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0583 2.5451 1.1605 1.1605 0.8822 0.8822 0.5751 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78001.40150295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27932198 PAW double counting = 82951.37015534 -82554.93518569 entropy T*S EENTRO = 0.10788650 eigenvalues EBANDS = -5278.13696673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41335063 eV energy without entropy = -846.52123713 energy(sigma->0) = -846.44931280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.2139375E-01 (-0.3894499E-02) number of electron 560.0000366 magnetization augmentation part 41.6809523 magnetization Broyden mixing: rms(total) = 0.81469E-01 rms(broyden)= 0.81185E-01 rms(prec ) = 0.96768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0469 2.5573 1.4175 0.9617 0.9617 1.0708 0.8616 0.3274 0.2172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78011.02802618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33141469 PAW double counting = 82797.10251139 -82400.64219447 entropy T*S EENTRO = 0.11757488 eigenvalues EBANDS = -5268.57617811 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39195688 eV energy without entropy = -846.50953176 energy(sigma->0) = -846.43114851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) : 0.9384529E-02 (-0.2810985E-02) number of electron 560.0000367 magnetization augmentation part 41.6737667 magnetization Broyden mixing: rms(total) = 0.42552E-01 rms(broyden)= 0.42098E-01 rms(prec ) = 0.52443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 2.5615 1.8588 0.9293 0.9293 1.0151 1.0151 0.6274 0.3320 0.2206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78024.29324124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45361846 PAW double counting = 82607.82254973 -82211.33443194 entropy T*S EENTRO = 0.12500905 eigenvalues EBANDS = -5255.45901734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38257235 eV energy without entropy = -846.50758140 energy(sigma->0) = -846.42424204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3010070E-02 (-0.1571286E-02) number of electron 560.0000367 magnetization augmentation part 41.6741055 magnetization Broyden mixing: rms(total) = 0.43900E-01 rms(broyden)= 0.43648E-01 rms(prec ) = 0.55232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0695 2.5514 2.3052 0.8798 0.8798 1.0482 1.0482 0.8902 0.5347 0.3395 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78038.24298246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56043163 PAW double counting = 82378.76363952 -81982.23022223 entropy T*S EENTRO = 0.12765201 eigenvalues EBANDS = -5241.66102167 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37956228 eV energy without entropy = -846.50721429 energy(sigma->0) = -846.42211295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) :-0.2085205E-03 (-0.2195464E-02) number of electron 560.0000366 magnetization augmentation part 41.6755047 magnetization Broyden mixing: rms(total) = 0.59781E-01 rms(broyden)= 0.59336E-01 rms(prec ) = 0.71107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0437 2.5676 2.2982 0.9996 0.9996 1.0319 1.0319 0.8336 0.8336 0.3332 0.3332 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78051.91794250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60327450 PAW double counting = 82251.98892934 -81855.42176854 entropy T*S EENTRO = 0.13696855 eigenvalues EBANDS = -5228.07217309 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37977080 eV energy without entropy = -846.51673935 energy(sigma->0) = -846.42542699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3804 total energy-change (2. order) : 0.3150671E-02 (-0.1629831E-02) number of electron 560.0000367 magnetization augmentation part 41.6754219 magnetization Broyden mixing: rms(total) = 0.21399E-01 rms(broyden)= 0.20669E-01 rms(prec ) = 0.30358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0492 2.6652 2.6053 1.0152 1.0152 1.0970 1.0970 0.8340 0.8340 0.5667 0.2180 0.3214 0.3214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78053.94993115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63666879 PAW double counting = 82263.51841897 -81866.95085760 entropy T*S EENTRO = 0.13114605 eigenvalues EBANDS = -5226.06500611 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37662013 eV energy without entropy = -846.50776618 energy(sigma->0) = -846.42033548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.7755566E-03 (-0.5899227E-03) number of electron 560.0000367 magnetization augmentation part 41.6768176 magnetization Broyden mixing: rms(total) = 0.21724E-01 rms(broyden)= 0.21674E-01 rms(prec ) = 0.28450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0292 2.8296 2.5786 0.9813 0.9813 1.1477 1.1477 0.7836 0.7836 0.7109 0.5610 0.2181 0.3280 0.3280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78064.67700994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67501401 PAW double counting = 82219.87414583 -81823.28801969 entropy T*S EENTRO = 0.13441729 eigenvalues EBANDS = -5215.39888410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37739569 eV energy without entropy = -846.51181298 energy(sigma->0) = -846.42220145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.6494082E-03 (-0.3847374E-03) number of electron 560.0000367 magnetization augmentation part 41.6768765 magnetization Broyden mixing: rms(total) = 0.13520E-01 rms(broyden)= 0.13441E-01 rms(prec ) = 0.17647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 2.9537 2.5782 1.4559 1.0298 1.0298 1.0686 0.9776 0.8154 0.8154 0.4923 0.4923 0.2181 0.3327 0.3327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78071.02590562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69231543 PAW double counting = 82221.62966445 -81825.03891836 entropy T*S EENTRO = 0.13695082 eigenvalues EBANDS = -5209.07509274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37804510 eV energy without entropy = -846.51499592 energy(sigma->0) = -846.42369537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) :-0.3657925E-02 (-0.5856615E-03) number of electron 560.0000366 magnetization augmentation part 41.6763493 magnetization Broyden mixing: rms(total) = 0.30193E-01 rms(broyden)= 0.29981E-01 rms(prec ) = 0.37209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 3.2493 2.5760 1.8010 0.9966 0.9966 0.9970 0.9970 1.0641 0.9186 0.6458 0.6458 0.4760 0.2180 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78079.49935553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71083960 PAW double counting = 82240.34175821 -81843.74830652 entropy T*S EENTRO = 0.14051342 eigenvalues EBANDS = -5200.63009314 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38170302 eV energy without entropy = -846.52221644 energy(sigma->0) = -846.42854083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) :-0.1834075E-02 (-0.3729713E-03) number of electron 560.0000366 magnetization augmentation part 41.6756307 magnetization Broyden mixing: rms(total) = 0.18251E-01 rms(broyden)= 0.18216E-01 rms(prec ) = 0.21777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 3.9695 2.5668 2.1555 0.9768 0.9768 1.1006 1.1006 1.0944 0.8612 0.6240 0.6240 0.6195 0.4829 0.2181 0.3268 0.3268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78085.48621810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73493212 PAW double counting = 82265.97869777 -81869.38709146 entropy T*S EENTRO = 0.14009704 eigenvalues EBANDS = -5194.66689539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38353710 eV energy without entropy = -846.52363414 energy(sigma->0) = -846.43023611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1999145E-02 (-0.8478006E-04) number of electron 560.0000366 magnetization augmentation part 41.6752332 magnetization Broyden mixing: rms(total) = 0.80981E-02 rms(broyden)= 0.80287E-02 rms(prec ) = 0.97500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 4.5354 2.5688 2.3623 0.9871 0.9871 1.1332 1.1332 1.1326 0.7991 0.7453 0.7453 0.6424 0.6424 0.4721 0.2181 0.3267 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78089.66590554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74836694 PAW double counting = 82283.77157347 -81887.18075260 entropy T*S EENTRO = 0.14002864 eigenvalues EBANDS = -5190.50178809 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38553624 eV energy without entropy = -846.52556489 energy(sigma->0) = -846.43221246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) :-0.1511054E-02 (-0.5537153E-04) number of electron 560.0000366 magnetization augmentation part 41.6756713 magnetization Broyden mixing: rms(total) = 0.52794E-02 rms(broyden)= 0.51210E-02 rms(prec ) = 0.63728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2072 5.2930 2.5555 2.4909 0.9761 0.9761 1.1753 1.1753 1.0443 1.0443 0.8525 0.8525 0.6487 0.6487 0.6498 0.4748 0.2181 0.3267 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78091.36686799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74857450 PAW double counting = 82298.75803393 -81902.16879562 entropy T*S EENTRO = 0.13966733 eigenvalues EBANDS = -5188.80060037 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38704730 eV energy without entropy = -846.52671463 energy(sigma->0) = -846.43360307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1016760E-02 (-0.2625389E-04) number of electron 560.0000366 magnetization augmentation part 41.6754385 magnetization Broyden mixing: rms(total) = 0.29394E-02 rms(broyden)= 0.29047E-02 rms(prec ) = 0.38368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 5.6721 2.9324 2.5357 0.9803 0.9803 1.3264 1.3264 1.1703 1.1703 0.6602 0.6602 0.8682 0.7427 0.7427 0.6668 0.4754 0.2181 0.3267 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78093.23668823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75028063 PAW double counting = 82301.83404855 -81905.24599867 entropy T*S EENTRO = 0.14014038 eigenvalues EBANDS = -5186.93278764 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38806406 eV energy without entropy = -846.52820443 energy(sigma->0) = -846.43477752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.7155173E-03 (-0.7975836E-05) number of electron 560.0000366 magnetization augmentation part 41.6753313 magnetization Broyden mixing: rms(total) = 0.14036E-02 rms(broyden)= 0.13924E-02 rms(prec ) = 0.16897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 6.6106 2.7889 2.3459 2.3459 0.9830 0.9830 1.1558 1.1558 0.9475 0.9475 0.9687 0.6599 0.6599 0.7427 0.7427 0.6814 0.4753 0.2181 0.3267 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78093.85289038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74863055 PAW double counting = 82305.35627616 -81908.77030710 entropy T*S EENTRO = 0.13992144 eigenvalues EBANDS = -5186.31335117 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38877957 eV energy without entropy = -846.52870102 energy(sigma->0) = -846.43542005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2202 total energy-change (2. order) :-0.3089125E-03 (-0.2274037E-05) number of electron 560.0000366 magnetization augmentation part 41.6753964 magnetization Broyden mixing: rms(total) = 0.96616E-03 rms(broyden)= 0.96455E-03 rms(prec ) = 0.12151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 7.1226 3.2461 2.4920 2.4920 1.4297 0.9816 0.9816 1.1488 1.1488 1.0319 1.0319 0.9509 0.6581 0.6581 0.7239 0.7239 0.6139 0.4758 0.2181 0.3267 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78094.27832546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74838528 PAW double counting = 82299.99458395 -81903.40794550 entropy T*S EENTRO = 0.13985218 eigenvalues EBANDS = -5185.88857987 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38908849 eV energy without entropy = -846.52894067 energy(sigma->0) = -846.43570588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2292 total energy-change (2. order) :-0.2311639E-03 (-0.2946732E-05) number of electron 560.0000366 magnetization augmentation part 41.6753127 magnetization Broyden mixing: rms(total) = 0.74027E-03 rms(broyden)= 0.73508E-03 rms(prec ) = 0.83381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 7.6064 3.4610 2.5877 2.5877 1.6326 0.9815 0.9815 1.1520 1.1119 1.1119 0.9654 0.9654 0.6582 0.6582 0.7451 0.7451 0.7145 0.6596 0.4755 0.2181 0.3267 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78094.32539465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74801922 PAW double counting = 82299.22635875 -81902.64002900 entropy T*S EENTRO = 0.13963143 eigenvalues EBANDS = -5185.84084631 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38931965 eV energy without entropy = -846.52895108 energy(sigma->0) = -846.43586346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4417040E-04 (-0.9482578E-06) number of electron 560.0000366 magnetization augmentation part 41.6753724 magnetization Broyden mixing: rms(total) = 0.68801E-03 rms(broyden)= 0.68615E-03 rms(prec ) = 0.76695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 7.5792 3.4021 2.5857 2.5857 1.8053 0.9815 0.9815 1.1545 1.0959 1.0959 0.9845 0.9845 0.6576 0.6576 0.7507 0.7507 0.7002 0.7002 0.2181 0.4754 0.3267 0.3267 0.4147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78094.40342965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74823769 PAW double counting = 82299.14701863 -81902.56053743 entropy T*S EENTRO = 0.13961740 eigenvalues EBANDS = -5185.76321137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38936382 eV energy without entropy = -846.52898122 energy(sigma->0) = -846.43590295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.8576681E-05 (-0.2283132E-06) number of electron 560.0000366 magnetization augmentation part 41.6753724 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.58576993 -Hartree energ DENC = -78094.39775392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74830001 PAW double counting = 82299.24983821 -81902.66339833 entropy T*S EENTRO = 0.13961534 eigenvalues EBANDS = -5185.76891464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38937240 eV energy without entropy = -846.52898774 energy(sigma->0) = 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57508.38536 57558.92457-68988.91293 -2.47356 305.39669 -176.45688 Hartree 67634.78956 67325.46811-56865.48686 23.56916 293.92489 -65.31437 E(xc) -2611.03068 -2609.07140 -2610.69881 0.83422 -0.12358 -0.40606 Local ************************117966.44268 2.76326 -601.72957 199.41390 n-local -803.64178 -796.21121 -778.84967 -9.34178 -0.75511 -3.33741 augment 337.31611 331.14667 328.72160 -0.34418 0.33090 2.96777 Kinetic 10562.11555 10463.23874 10423.12046 -7.61091 3.73878 44.36030 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.0323064 -27.1670767 -42.0663204 7.3962187 0.7829999 1.2272372 in kB -11.5471346 -19.5668598 -30.2979154 5.3270646 0.5639491 0.8839073 external PRESSURE = -20.4706366 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.429E+01 0.105E+02 0.734E+02 -.389E+01 -.974E+01 -.733E+02 -.435E+00 -.689E+00 0.868E-02 0.262E-03 -.971E-03 -.310E-02 0.228E+01 0.765E+01 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-.929E+02 -.824E+02 0.445E+02 -.853E-13 0.000E+00 0.114E-12 0.929E+02 0.824E+02 -.444E+02 0.259E-02 -.112E-01 -.532E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.035744 0.043870 0.015133 3.58959 1.21708 7.20073 -0.068029 -0.050701 0.019902 2.96693 0.87066 14.27789 -0.099373 0.060794 -0.053933 0.92656 3.88259 3.51145 -0.030730 0.001479 0.090201 0.85831 3.73111 10.84176 0.028324 0.341709 -0.439755 3.37277 3.62283 5.36114 0.018301 0.009200 0.066084 3.33889 3.42110 12.59463 -0.110073 0.195867 0.173442 1.20356 6.15965 8.95365 -0.040563 -0.123949 0.095054 3.64701 6.09212 7.18926 0.020890 0.012413 0.109898 3.10881 5.82978 14.43660 -0.343796 -0.035345 -1.151704 1.05408 8.74028 3.43899 0.009822 0.005360 0.100378 0.80825 8.54511 10.86511 0.300097 -0.107569 -0.046750 3.45220 8.50379 5.35799 -0.001839 -0.043519 0.085326 3.31957 8.19831 12.61962 -0.001688 -0.369109 0.188197 6.03615 1.69686 9.06506 0.070450 -0.085827 -0.238357 8.42030 0.97298 7.22532 0.077048 -0.000835 -0.013185 7.91100 1.19135 14.45409 0.071855 0.082074 -0.036743 5.76205 3.60490 3.48479 0.011657 0.025555 0.086978 5.79472 4.14746 10.80471 -0.146083 0.882062 -0.272429 8.20043 3.39586 5.38124 0.035609 0.001546 0.096480 8.11705 3.44644 12.56136 -0.061381 0.008391 0.011987 6.10805 6.62384 9.02796 -0.044763 -0.076922 0.092753 8.48264 5.90085 7.15209 0.001414 0.030203 0.081092 7.91397 6.39833 15.29594 0.212481 -0.026923 -0.048859 5.83325 8.48218 3.46283 0.000247 0.019823 0.094080 5.69748 9.02149 10.85720 0.433923 -0.667687 0.561133 8.29882 8.29484 5.30974 0.012375 -0.015126 0.124320 8.14384 8.33857 12.77472 -0.012924 -0.029448 0.016211 9.39889 3.78540 15.24213 -0.100651 0.019920 0.024637 5.29278 2.14905 15.29373 -0.065387 0.053423 -0.054331 5.90037 4.84482 16.87083 0.473197 -0.479227 -0.070879 0.64439 0.17696 2.42622 -0.009164 -0.008469 -0.035894 0.74100 0.30869 10.27768 -0.118623 -0.001701 -0.058608 2.88448 2.37469 6.29324 -0.003854 0.039129 -0.017533 2.97537 1.84751 12.95345 0.002930 -0.136516 0.111531 1.45151 2.64674 2.52576 0.008030 0.004839 -0.046181 1.46876 2.72366 9.72716 -0.031758 -0.081118 -0.024015 4.02164 4.79926 6.28100 0.011022 -0.107926 -0.057519 3.46504 4.31009 13.97008 -0.068004 0.093272 -0.065095 4.47974 3.03892 4.31776 0.055372 -0.022663 -0.049980 4.31661 3.68215 11.26569 -0.449927 -0.639120 1.362447 2.11706 4.27240 4.55941 -0.070063 0.018188 -0.053632 1.88392 3.96237 12.05375 -0.089601 -0.035263 -0.082721 2.55190 0.71329 8.35220 0.039342 -0.000116 -0.023885 1.47275 0.72037 14.92430 0.025506 -0.001401 -0.033028 0.08341 1.43866 7.87971 -0.019984 0.024568 -0.031207 8.72997 2.25556 15.41610 -0.014671 0.004036 -0.006468 0.44175 5.09899 2.57529 0.006716 -0.001336 -0.022418 0.63773 5.16482 10.10864 -0.231245 0.094464 -0.311488 2.95125 7.26048 6.28911 -0.022021 0.082760 -0.066227 3.66565 6.71169 13.15617 -0.196643 0.002233 0.181009 1.56248 7.45987 2.50371 0.004156 -0.015370 -0.038775 1.35048 7.61258 9.66019 -0.040490 0.085738 0.041494 4.05657 9.69745 6.29069 0.018191 -0.060684 -0.039627 3.63343 9.19564 13.86451 0.016619 0.155210 0.036759 4.59099 7.91576 4.35308 0.060952 0.007053 -0.042908 4.23281 8.50859 11.33557 0.474190 0.264411 -0.545776 2.22236 9.13945 4.50719 -0.067263 0.020431 -0.055730 1.77331 8.44287 12.17545 -0.112285 0.053420 -0.029107 2.64685 5.65476 8.40204 0.026581 0.020432 -0.053999 0.22681 6.28753 7.66557 0.004522 0.041114 -0.049044 9.03797 5.28840 15.88358 -0.055600 -0.140224 0.018046 5.38392 9.65427 2.45359 0.028947 -0.018697 -0.032228 5.55520 0.81078 10.34841 0.078731 -0.059055 0.262224 7.91224 1.92803 6.01403 -0.024537 0.061290 -0.024621 7.62169 1.95271 13.02386 -0.043440 -0.033841 0.070229 6.28554 2.33641 2.54176 -0.005804 -0.008287 -0.037916 6.36658 3.19261 9.61539 0.056729 -0.047267 0.200420 8.51294 4.36385 6.64820 -0.008559 -0.108137 -0.087702 8.93034 4.18713 13.73257 0.010129 0.019731 0.002730 9.44878 3.23774 4.36018 0.095629 -0.018065 -0.078973 9.16950 3.21020 11.41731 1.244647 -0.294005 -1.847241 6.92645 3.97821 4.56292 -0.073429 0.020910 -0.052896 6.83120 4.25887 12.05709 -0.046577 0.004138 -0.008197 7.34095 0.97883 8.43504 -0.108211 0.032874 0.075756 6.49489 0.98009 15.27274 0.102524 0.036388 0.097267 4.89956 1.84076 7.92183 0.043491 0.015558 0.060424 3.84992 1.44753 15.53334 -0.196562 -0.082463 0.045259 5.34721 4.79373 2.48188 0.014428 0.009783 -0.051173 5.67529 5.67096 10.26805 -0.183506 0.021958 -0.305007 7.99725 6.80777 5.89551 -0.020355 0.073773 -0.066137 8.05367 6.99538 13.74956 -0.099920 0.116351 -0.124399 6.32564 7.19929 2.52386 0.010214 -0.001132 -0.035496 6.26555 8.12359 9.63228 -0.019745 0.121469 -0.046659 8.61515 9.23336 6.60173 0.004699 -0.072048 -0.059188 8.62657 9.53654 13.90662 -0.137359 0.034002 0.091422 9.54610 8.16156 4.28925 0.096587 -0.006258 -0.075179 9.07397 8.10290 11.39116 -0.825198 0.213861 1.872599 7.02883 8.89158 4.49465 -0.087828 0.052077 -0.078239 6.70909 8.85016 12.16878 -0.046359 -0.005832 0.010856 7.51065 6.08997 8.43386 -0.011122 -0.012795 -0.018463 6.48701 5.64088 15.52868 -0.236911 -0.132392 0.315571 5.01577 6.66898 7.83504 -0.027597 0.016993 -0.073893 3.90207 6.02251 15.82935 0.533118 -0.533151 -0.524615 5.40739 3.35166 16.35716 0.051488 0.389523 0.243950 5.29304 2.67612 13.73194 -0.035185 0.127796 -0.132147 8.09523 7.61017 16.37851 0.119447 0.174715 0.202488 1.17921 3.56112 15.75239 -0.009454 0.067240 0.002115 1.55600 6.32764 14.60146 0.100809 -0.086981 0.101622 7.14575 4.39900 17.89071 0.178515 -0.013579 -0.108299 4.93576 5.66845 17.94123 -0.255980 0.063753 -0.167139 0.95210 1.12076 2.52247 -0.001292 -0.006676 0.006330 1.89314 2.93082 1.70904 0.006317 -0.011775 0.022020 0.88183 5.99330 2.57623 -0.001607 -0.010896 0.012157 1.99364 7.70856 1.66965 0.000709 -0.008929 0.037436 5.71907 0.84666 2.54068 0.000855 -0.015948 -0.011401 6.66177 2.60193 1.68657 0.001336 -0.005955 0.026658 5.72170 5.71592 2.54705 0.005203 -0.009350 0.009331 6.71525 7.45201 1.67072 0.007553 -0.011951 0.033699 5.97971 2.24873 13.17239 -0.004077 -0.011550 0.036586 0.79199 0.16361 14.49300 0.050887 0.037455 0.015381 7.49908 8.37000 16.28829 -0.037769 0.096201 0.027641 1.43194 2.61396 15.77677 -0.008003 0.009328 -0.010853 1.07150 6.00595 15.38751 -0.047825 0.080902 -0.068547 7.88732 5.01813 17.98501 0.056194 0.016680 -0.033067 5.20602 5.59200 18.86841 0.238194 -0.163401 0.026583 3.60288 6.55232 16.56186 -0.300767 0.434777 0.634139 ----------------------------------------------------------------------------------- total drift: 0.019820 -0.017065 0.056543 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3893723982 eV energy without entropy= -846.5289877384 energy(sigma->0) = -846.43591084 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.982 0.499 2.112 4 0.627 0.982 0.504 2.113 5 0.622 0.992 0.526 2.140 6 0.619 0.975 0.509 2.103 7 0.605 0.922 0.467 1.994 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.985 0.499 2.113 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.974 0.508 2.102 14 0.628 1.000 0.528 2.156 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.946 0.470 2.035 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.520 2.118 21 0.637 1.035 0.561 2.234 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.619 0.940 0.465 2.024 25 0.629 0.982 0.501 2.112 26 0.615 0.964 0.501 2.080 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.913 29 0.622 0.951 0.469 2.041 30 0.624 0.973 0.495 2.092 31 0.611 0.919 0.447 1.978 32 1.238 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 2.971 0.006 4.214 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 2.992 0.006 4.233 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 2.998 0.006 4.241 44 1.235 2.992 0.006 4.232 45 1.239 2.968 0.010 4.217 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.238 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 1.239 2.982 0.006 4.227 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 2.987 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.233 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.949 0.006 4.196 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.241 2.951 0.007 4.198 77 1.231 3.005 0.005 4.241 78 1.242 2.976 0.007 4.226 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 4.236 82 1.228 2.964 0.004 4.196 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 1.234 2.945 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.958 0.006 4.201 89 1.233 2.993 0.005 4.232 90 1.229 2.979 0.004 4.213 91 1.231 3.009 0.005 4.245 92 1.240 2.966 0.006 4.212 93 1.230 3.008 0.005 4.243 94 1.239 3.001 0.010 4.250 95 1.227 2.995 0.004 4.226 96 1.246 2.980 0.010 4.237 97 1.243 2.959 0.011 4.214 98 1.246 2.956 0.011 4.213 99 1.245 2.958 0.011 4.214 100 1.245 2.948 0.011 4.204 101 1.246 2.952 0.011 4.208 102 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 0.147 0.006 0.000 0.153 112 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 0.160 116 0.155 0.006 0.000 0.161 117 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 108.12 239.25 16.07 363.45 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1069.269 User time (sec): 862.002 System time (sec): 207.267 Elapsed time (sec): 1069.826 Maximum memory used (kb): 946508. Average memory used (kb): N/A Minor page faults: 329937 Major page faults: 0 Voluntary context switches: 24780