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 00:39:19 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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 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 35 1.64 78 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.351 0.538- 43 1.64 39 1.64 35 1.66 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.318 0.599 0.615- 39 1.62 99 1.63 51 1.63 94 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.657 0.653- 97 1.64 92 1.65 82 1.67 62 1.69 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.545 0.217 0.654- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.622 0.486 0.722- 101 1.64 95 1.64 100 1.66 92 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.308 0.189 0.553- 3 1.64 7 1.66 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.354 0.443 0.596- 10 1.62 7 1.64 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.192 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.151 0.076 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.374 0.688 0.561- 14 1.61 10 1.63 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.943 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.868 0.520- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.935 0.546 0.677- 29 1.68 24 1.69 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.200 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.430 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.147 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.824 0.719 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.885 0.979 0.593- 17 1.66 28 1.71 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.68 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.519- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.672 0.570 0.664- 24 1.65 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.398 0.620 0.676- 117 0.96 10 1.64 95 0.565 0.336 0.701- 30 1.62 31 1.64 96 0.545 0.277 0.588- 110 0.98 30 1.65 97 0.832 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.160 0.651 0.622- 114 0.98 10 1.63 100 0.757 0.433 0.759- 115 0.98 31 1.66 101 0.527 0.572 0.767- 116 1.00 31 1.64 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.614 0.233 0.563- 96 0.98 111 0.081 0.019 0.618- 45 0.98 112 0.770 0.861 0.695- 97 0.97 113 0.146 0.267 0.673- 98 0.98 114 0.107 0.617 0.654- 99 0.98 115 0.830 0.499 0.766- 100 0.98 116 0.552 0.557 0.808- 101 1.00 117 0.373 0.687 0.704- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304245800 0.089402740 0.609411210 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340858840 0.351443600 0.537512340 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318394850 0.599041290 0.614857620 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339553810 0.840638220 0.538781070 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812653560 0.122090810 0.616613380 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831613640 0.353760200 0.536197300 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.815318070 0.656911100 0.652981840 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834730900 0.856587000 0.545139940 0.964295670 0.388811780 0.650532260 0.545012080 0.216717880 0.653512410 0.621924810 0.485667920 0.721742950 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307585830 0.188718020 0.552877450 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353883520 0.442810110 0.596035510 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191505750 0.405898440 0.514688390 0.260968990 0.073721060 0.356579720 0.150819820 0.075616630 0.636839540 0.007642540 0.148162020 0.336411780 0.895821870 0.231530170 0.657569720 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374338740 0.687864790 0.560541140 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371816490 0.942981920 0.592123700 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180714390 0.868040980 0.519843150 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.934812990 0.546046470 0.677027830 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781146560 0.200140040 0.555783410 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914259220 0.430347070 0.586262390 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699626410 0.437278400 0.514698410 0.752439570 0.100971920 0.360115750 0.667968660 0.095719820 0.651534640 0.501895550 0.189427200 0.338209490 0.394876990 0.147410030 0.663378340 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823925800 0.719226300 0.586739810 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885422030 0.978663450 0.593398000 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687246830 0.908852580 0.519480770 0.769855280 0.625497020 0.360065400 0.672007350 0.570447090 0.663886560 0.513820880 0.684917630 0.334504850 0.398478670 0.619985910 0.675794160 0.564706990 0.335845820 0.701000040 0.544728120 0.277439260 0.587716250 0.831653160 0.782455770 0.699421290 0.121001420 0.364883710 0.671879060 0.160006090 0.650637730 0.621700590 0.756660070 0.433049620 0.759175800 0.527197950 0.572399000 0.766704050 0.096791500 0.115537260 0.107740110 0.193364540 0.301292740 0.073019520 0.089579700 0.615576420 0.110035070 0.203678490 0.791602890 0.071338170 0.585996230 0.087408040 0.108517420 0.682739690 0.267541050 0.072060390 0.586266540 0.587110340 0.108789430 0.688228400 0.765275110 0.071383700 0.614008130 0.233205260 0.563267550 0.081357530 0.018555190 0.618367750 0.770137230 0.860575500 0.695468880 0.145786160 0.267221000 0.672594790 0.106568260 0.617481560 0.654267510 0.830461290 0.498986600 0.766107730 0.551971830 0.556707800 0.807683020 0.372683640 0.686854820 0.703692520 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) 0.12179140 0.13152380 0.38629400 0.36746055 0.12542235 0.30742974 0.30424580 0.08940274 0.60941121 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34085884 0.35144360 0.53751234 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31839485 0.59904129 0.61485762 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33955381 0.84063822 0.53878107 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81265356 0.12209081 0.61661338 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83161364 0.35376020 0.53619730 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81531807 0.65691110 0.65298184 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83473090 0.85658700 0.54513994 0.96429567 0.38881178 0.65053226 0.54501208 0.21671788 0.65351241 0.62192481 0.48566792 0.72174295 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30758583 0.18871802 0.55287745 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35388352 0.44281011 0.59603551 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19150575 0.40589844 0.51468839 0.26096899 0.07372106 0.35657972 0.15081982 0.07561663 0.63683954 0.00764254 0.14816202 0.33641178 0.89582187 0.23153017 0.65756972 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37433874 0.68786479 0.56054114 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37181649 0.94298192 0.59212370 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18071439 0.86804098 0.51984315 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93481299 0.54604647 0.67702783 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78114656 0.20014004 0.55578341 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91425922 0.43034707 0.58626239 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69962641 0.43727840 0.51469841 0.75243957 0.10097192 0.36011575 0.66796866 0.09571982 0.65153464 0.50189555 0.18942720 0.33820949 0.39487699 0.14741003 0.66337834 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82392580 0.71922630 0.58673981 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88542203 0.97866345 0.59339800 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68724683 0.90885258 0.51948077 0.76985528 0.62549702 0.36006540 0.67200735 0.57044709 0.66388656 0.51382088 0.68491763 0.33450485 0.39847867 0.61998591 0.67579416 0.56470699 0.33584582 0.70100004 0.54472812 0.27743926 0.58771625 0.83165316 0.78245577 0.69942129 0.12100142 0.36488371 0.67187906 0.16000609 0.65063773 0.62170059 0.75666007 0.43304962 0.75917580 0.52719795 0.57239900 0.76670405 0.09679150 0.11553726 0.10774011 0.19336454 0.30129274 0.07301952 0.08957970 0.61557642 0.11003507 0.20367849 0.79160289 0.07133817 0.58599623 0.08740804 0.10851742 0.68273969 0.26754105 0.07206039 0.58626654 0.58711034 0.10878943 0.68822840 0.76527511 0.07138370 0.61400813 0.23320526 0.56326755 0.08135753 0.01855519 0.61836775 0.77013723 0.86057550 0.69546888 0.14578616 0.26722100 0.67259479 0.10656826 0.61748156 0.65426751 0.83046129 0.49898660 0.76610773 0.55197183 0.55670780 0.80768302 0.37268364 0.68685482 0.70369252 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96466843 0.87116891 14.27709082 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32143761 3.42457890 12.59266710 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.10254130 5.83725002 14.40468757 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30872098 8.19144782 12.62239050 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91875634 1.18969192 14.44582095 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10350942 3.44715259 12.56185876 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.94472018 6.40115197 15.29784959 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13388500 8.34685784 12.77136407 9.39640558 3.78870640 15.24046162 5.31077211 2.11176837 15.31027962 6.06023436 4.73250363 16.90876287 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99721475 1.83892878 12.95263598 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44835426 4.31488341 13.96372920 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86609331 3.95520429 12.05795490 2.54296535 0.71836160 8.35383557 1.46963659 0.73683264 14.91967295 0.07447136 1.44373813 7.88134753 8.72917496 2.25610407 15.40533298 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64767647 6.70277463 13.13217845 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62309886 9.18871758 13.87208456 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76093884 8.45846908 12.17871897 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.10911691 5.32085154 15.86119135 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61174205 1.95022859 13.02071588 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90883440 4.19343956 13.73476767 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81738362 4.26098066 12.05818965 7.33201195 0.98390270 8.43667655 6.50890037 0.93272456 15.26394505 4.89063085 1.84583925 7.92346370 3.84780775 1.43641050 15.54141547 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02859665 7.00837122 13.74595251 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62783560 9.53640983 13.90193846 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69675303 8.85615037 12.17022925 7.50171620 6.09504312 8.43549697 6.54825466 5.55861899 15.55332188 5.00683508 6.67405656 7.83667258 3.88290367 6.04134110 15.83228933 5.50268562 3.27258914 16.42280462 5.30800511 2.70345693 13.76882824 8.10389452 7.62449941 16.38581817 1.17907656 3.55554363 15.74056762 1.55915054 6.34002225 14.56500248 7.37313785 4.21977407 17.78572771 5.13718553 5.57763902 17.96209714 0.94316735 1.12583203 2.52410082 1.88420595 2.93589287 1.71067795 0.87289326 5.99837362 2.57786641 1.98470838 7.71363187 1.67128782 5.71013478 0.85173191 2.54231139 6.65283402 2.60700560 1.68820776 5.71276877 5.72099103 2.54868395 6.70631776 7.45708556 1.67235448 5.98309170 2.27242668 13.19605192 0.79277381 0.18080771 14.48692177 7.50446361 8.38572306 16.29322237 1.42058699 2.60388693 15.75733551 1.03843523 6.01693791 15.32796986 8.09228056 4.86228511 17.94812674 5.37859014 5.42473895 18.92213933 3.63154865 6.69293316 16.48588318 -------------------------------------------------------------------------------------------------------- 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 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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 1348 Maximum index for augmentation-charges 1352 (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) : 0.4234940E+04 (-0.2386036E+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 = 46154.69321346 -Hartree energ DENC = -76264.24019147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75987692 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01466696 eigenvalues EBANDS = -1928.34781193 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.93967035 eV energy without entropy = 4234.92500339 energy(sigma->0) = 4234.93478136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4661477E+04 (-0.4560826E+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 = 46154.69321346 -Hartree energ DENC = -76264.24019147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75987692 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01723315 eigenvalues EBANDS = -6589.82708886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.53704039 eV energy without entropy = -426.55427354 energy(sigma->0) = -426.54278477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5161751E+03 (-0.5139473E+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 = 46154.69321346 -Hartree energ DENC = -76264.24019147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75987692 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14794208 eigenvalues EBANDS = -7106.13292506 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.71216767 eV energy without entropy = -942.86010975 energy(sigma->0) = -942.76148170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1237721E+02 (-0.1233148E+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 = 46154.69321346 -Hartree energ DENC = -76264.24019147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75987692 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15640818 eigenvalues EBANDS = -7118.51859938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.08937588 eV energy without entropy = -955.24578406 energy(sigma->0) = -955.14151194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4072394E+00 (-0.4066952E+00) number of electron 560.0000450 magnetization augmentation part 51.8711717 magnetization Broyden mixing: rms(total) = 0.81182E+01 rms(broyden)= 0.81126E+01 rms(prec ) = 0.84309E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -76264.24019147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75987692 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15526649 eigenvalues EBANDS = -7118.92469709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.49661529 eV energy without entropy = -955.65188178 energy(sigma->0) = -955.54837079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1079125E+03 (-0.4707994E+02) number of electron 560.0000376 magnetization augmentation part 42.2329939 magnetization Broyden mixing: rms(total) = 0.37620E+01 rms(broyden)= 0.37596E+01 rms(prec ) = 0.37958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 1.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -77591.19525696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.56347560 PAW double counting = 45867.21716560 -45470.56172504 entropy T*S EENTRO = 0.08678783 eigenvalues EBANDS = -5744.10496177 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.58413028 eV energy without entropy = -847.67091812 energy(sigma->0) = -847.61305956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6229173E+00 (-0.1465876E+01) number of electron 560.0000376 magnetization augmentation part 41.5496857 magnetization Broyden mixing: rms(total) = 0.14781E+01 rms(broyden)= 0.14779E+01 rms(prec ) = 0.15067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 1.2719 1.2995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -77810.65850177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.66142808 PAW double counting = 65422.85479722 -65025.86929695 entropy T*S EENTRO = 0.12374844 eigenvalues EBANDS = -5535.48377243 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96121295 eV energy without entropy = -847.08496140 energy(sigma->0) = -847.00246243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.2873268E+00 (-0.1782169E+00) number of electron 560.0000379 magnetization augmentation part 41.7585216 magnetization Broyden mixing: rms(total) = 0.59966E+00 rms(broyden)= 0.59956E+00 rms(prec ) = 0.62019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 1.0829 1.0829 2.3078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -77916.99813316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.74546811 PAW double counting = 75832.34146185 -75435.36396736 entropy T*S EENTRO = 0.04349151 eigenvalues EBANDS = -5432.85259151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67388611 eV energy without entropy = -846.71737762 energy(sigma->0) = -846.68838328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3804 total energy-change (2. order) : 0.8856325E-01 (-0.7770023E-01) number of electron 560.0000378 magnetization augmentation part 41.7003760 magnetization Broyden mixing: rms(total) = 0.20777E+00 rms(broyden)= 0.20722E+00 rms(prec ) = 0.23410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 2.4518 1.1088 1.1088 0.6769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78039.63418104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.81800988 PAW double counting = 82458.12184015 -82061.66312586 entropy T*S EENTRO = 0.10252231 eigenvalues EBANDS = -5314.74077276 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58532287 eV energy without entropy = -846.68784518 energy(sigma->0) = -846.61949697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) : 0.2515805E-01 (-0.3037869E-01) number of electron 560.0000379 magnetization augmentation part 41.6744777 magnetization Broyden mixing: rms(total) = 0.14005E+00 rms(broyden)= 0.13937E+00 rms(prec ) = 0.15734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2111 2.5380 1.1388 1.1388 0.6200 0.6200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78069.29035314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64858019 PAW double counting = 82941.57884966 -82545.16160070 entropy T*S EENTRO = 0.09105522 eigenvalues EBANDS = -5285.83708049 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56016481 eV energy without entropy = -846.65122003 energy(sigma->0) = -846.59051655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.3511461E-01 (-0.1965441E-01) number of electron 560.0000376 magnetization augmentation part 41.6604306 magnetization Broyden mixing: rms(total) = 0.12044E+00 rms(broyden)= 0.11992E+00 rms(prec ) = 0.14054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 2.5467 1.1469 1.1469 0.6076 0.6076 0.3811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78081.15730943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.03698255 PAW double counting = 83053.59340383 -82657.16700983 entropy T*S EENTRO = 0.12251512 eigenvalues EBANDS = -5274.36401689 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52505020 eV energy without entropy = -846.64756532 energy(sigma->0) = -846.56588857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.1516862E-01 (-0.5750757E-02) number of electron 560.0000378 magnetization augmentation part 41.6586528 magnetization Broyden mixing: rms(total) = 0.85876E-01 rms(broyden)= 0.85433E-01 rms(prec ) = 0.10043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0787 2.5518 1.3256 0.8318 0.8318 1.0609 0.6947 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78086.79071436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09186438 PAW double counting = 82988.91830482 -82592.47246893 entropy T*S EENTRO = 0.13256837 eigenvalues EBANDS = -5268.79982031 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50988158 eV energy without entropy = -846.64244995 energy(sigma->0) = -846.55407103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) : 0.6752061E-02 (-0.1062165E-01) number of electron 560.0000378 magnetization augmentation part 41.6611876 magnetization Broyden mixing: rms(total) = 0.81242E-01 rms(broyden)= 0.80628E-01 rms(prec ) = 0.96369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 2.5597 1.7902 1.0040 1.0040 0.6650 0.6437 0.6437 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78096.99288281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19373483 PAW double counting = 82739.37674890 -82342.87220570 entropy T*S EENTRO = 0.13431795 eigenvalues EBANDS = -5258.75322714 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50312952 eV energy without entropy = -846.63744747 energy(sigma->0) = -846.54790217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.9824667E-02 (-0.4320666E-02) number of electron 560.0000378 magnetization augmentation part 41.6583383 magnetization Broyden mixing: rms(total) = 0.31589E-01 rms(broyden)= 0.31159E-01 rms(prec ) = 0.42785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0538 2.5396 2.0239 1.0281 1.0281 0.7123 0.7123 0.5981 0.5981 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78112.88443377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32554956 PAW double counting = 82508.41600770 -82111.86530349 entropy T*S EENTRO = 0.14124225 eigenvalues EBANDS = -5243.03675155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49330485 eV energy without entropy = -846.63454710 energy(sigma->0) = -846.54038560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1562345E-02 (-0.1313985E-02) number of electron 560.0000378 magnetization augmentation part 41.6578833 magnetization Broyden mixing: rms(total) = 0.28477E-01 rms(broyden)= 0.28307E-01 rms(prec ) = 0.37468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0625 2.5204 2.3403 1.0737 1.0737 0.8852 0.7153 0.7153 0.5287 0.5287 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78122.82275973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38135350 PAW double counting = 82394.54592636 -81997.96725163 entropy T*S EENTRO = 0.14424102 eigenvalues EBANDS = -5233.18363648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49174250 eV energy without entropy = -846.63598352 energy(sigma->0) = -846.53982284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.1499868E-02 (-0.8879552E-03) number of electron 560.0000378 magnetization augmentation part 41.6588367 magnetization Broyden mixing: rms(total) = 0.19030E-01 rms(broyden)= 0.18921E-01 rms(prec ) = 0.27226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0798 2.7311 2.5561 1.1404 1.1404 0.8394 0.8394 0.6283 0.6283 0.6642 0.4667 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78134.39310249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43927637 PAW double counting = 82307.85999916 -81911.25188629 entropy T*S EENTRO = 0.14483522 eigenvalues EBANDS = -5221.69974905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49024264 eV energy without entropy = -846.63507786 energy(sigma->0) = -846.53852104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.8776843E-03 (-0.5050344E-03) number of electron 560.0000378 magnetization augmentation part 41.6597726 magnetization Broyden mixing: rms(total) = 0.22277E-01 rms(broyden)= 0.22145E-01 rms(prec ) = 0.27799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0637 2.7414 2.5834 1.1681 1.1681 1.0454 1.0454 0.6441 0.6441 0.5531 0.5531 0.2431 0.3751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78144.47629506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48957941 PAW double counting = 82268.80643712 -81872.17933137 entropy T*S EENTRO = 0.14481585 eigenvalues EBANDS = -5211.68671072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49112032 eV energy without entropy = -846.63593617 energy(sigma->0) = -846.53939227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.1501577E-02 (-0.5100045E-03) number of electron 560.0000378 magnetization augmentation part 41.6592288 magnetization Broyden mixing: rms(total) = 0.19903E-01 rms(broyden)= 0.19770E-01 rms(prec ) = 0.25297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0689 3.0315 2.5571 1.6395 1.0676 1.0001 1.0001 0.6149 0.6149 0.6870 0.6870 0.4340 0.2433 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78150.17178089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50679277 PAW double counting = 82287.64231293 -81891.01481915 entropy T*S EENTRO = 0.14715268 eigenvalues EBANDS = -5206.01266470 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49262190 eV energy without entropy = -846.63977458 energy(sigma->0) = -846.54167279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.2718051E-02 (-0.1254675E-03) number of electron 560.0000378 magnetization augmentation part 41.6592072 magnetization Broyden mixing: rms(total) = 0.99468E-02 rms(broyden)= 0.99192E-02 rms(prec ) = 0.12841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1472 3.5056 2.4989 2.1909 1.1211 1.1211 1.0362 1.0362 0.6293 0.6293 0.6091 0.6091 0.5100 0.2432 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78158.09487991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53555673 PAW double counting = 82314.06960122 -81917.43949637 entropy T*S EENTRO = 0.14693293 eigenvalues EBANDS = -5198.12343901 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49533995 eV energy without entropy = -846.64227288 energy(sigma->0) = -846.54431759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3871109E-02 (-0.1671352E-03) number of electron 560.0000378 magnetization augmentation part 41.6583554 magnetization Broyden mixing: rms(total) = 0.77089E-02 rms(broyden)= 0.76426E-02 rms(prec ) = 0.97912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 4.1532 2.5958 2.3206 1.0729 1.0729 1.0197 1.0197 0.9378 0.6258 0.6258 0.6393 0.5444 0.5444 0.2432 0.3232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78165.64839146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56116745 PAW double counting = 82347.73769044 -81951.11044696 entropy T*S EENTRO = 0.14735005 eigenvalues EBANDS = -5190.59696503 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49921106 eV energy without entropy = -846.64656111 energy(sigma->0) = -846.54832774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.1986145E-02 (-0.6963893E-04) number of electron 560.0000378 magnetization augmentation part 41.6576492 magnetization Broyden mixing: rms(total) = 0.54780E-02 rms(broyden)= 0.54381E-02 rms(prec ) = 0.64339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 4.8114 2.6344 2.1993 1.5485 1.0944 1.0944 0.9401 0.9401 0.6312 0.6312 0.7682 0.5649 0.5649 0.5214 0.2432 0.3229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78168.93281549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56567180 PAW double counting = 82355.47288334 -81958.84786652 entropy T*S EENTRO = 0.14812321 eigenvalues EBANDS = -5187.31757799 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50119720 eV energy without entropy = -846.64932041 energy(sigma->0) = -846.55057161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1242713E-02 (-0.1981528E-04) number of electron 560.0000378 magnetization augmentation part 41.6575075 magnetization Broyden mixing: rms(total) = 0.38515E-02 rms(broyden)= 0.38465E-02 rms(prec ) = 0.45769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 5.3902 2.6469 2.4226 1.5925 1.1332 1.1332 0.9494 0.9494 0.9873 0.6282 0.6282 0.7628 0.5448 0.5448 0.5034 0.2432 0.3232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78170.67771657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56656951 PAW double counting = 82353.01025527 -81956.38579830 entropy T*S EENTRO = 0.14797509 eigenvalues EBANDS = -5185.57410937 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50243992 eV energy without entropy = -846.65041501 energy(sigma->0) = -846.55176495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2949 total energy-change (2. order) :-0.8781585E-03 (-0.1533882E-04) number of electron 560.0000378 magnetization augmentation part 41.6578146 magnetization Broyden mixing: rms(total) = 0.21052E-02 rms(broyden)= 0.20784E-02 rms(prec ) = 0.27263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 6.2745 2.7603 2.4902 1.6430 1.6430 1.0880 1.0880 0.9921 0.9921 0.8516 0.6287 0.6287 0.6492 0.5503 0.5503 0.5085 0.2432 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78171.76142126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56439373 PAW double counting = 82359.89857642 -81963.27522776 entropy T*S EENTRO = 0.14784352 eigenvalues EBANDS = -5184.48786718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50331808 eV energy without entropy = -846.65116160 energy(sigma->0) = -846.55259925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2778 total energy-change (2. order) :-0.5698491E-03 (-0.5183812E-05) number of electron 560.0000378 magnetization augmentation part 41.6578997 magnetization Broyden mixing: rms(total) = 0.16209E-02 rms(broyden)= 0.16183E-02 rms(prec ) = 0.19400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 7.0855 2.8536 2.5406 2.2119 1.4597 1.0204 1.0204 1.0870 1.0870 0.8560 0.8560 0.6284 0.6284 0.5526 0.5526 0.5255 0.5255 0.2432 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78172.35486745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56263958 PAW double counting = 82360.56900924 -81963.94681839 entropy T*S EENTRO = 0.14777251 eigenvalues EBANDS = -5183.89200786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50388792 eV energy without entropy = -846.65166043 energy(sigma->0) = -846.55314543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2578299E-03 (-0.3342978E-05) number of electron 560.0000378 magnetization augmentation part 41.6578794 magnetization Broyden mixing: rms(total) = 0.10631E-02 rms(broyden)= 0.10522E-02 rms(prec ) = 0.12608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 7.2912 3.1621 2.5635 2.2367 1.4906 1.0312 1.0312 1.0837 1.0837 0.9124 0.9124 0.6284 0.6284 0.6595 0.6595 0.5427 0.5427 0.5068 0.2432 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78172.61369579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56263579 PAW double counting = 82359.03135926 -81962.40951819 entropy T*S EENTRO = 0.14764077 eigenvalues EBANDS = -5183.63295204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50414575 eV energy without entropy = -846.65178653 energy(sigma->0) = -846.55335935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1185495E-03 (-0.1121377E-05) number of electron 560.0000378 magnetization augmentation part 41.6578455 magnetization Broyden mixing: rms(total) = 0.62676E-03 rms(broyden)= 0.62580E-03 rms(prec ) = 0.73412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 7.3534 3.3911 2.5552 2.2134 1.8270 1.1082 1.1082 1.0747 1.0747 1.0031 1.0031 0.6284 0.6284 0.7522 0.7522 0.2432 0.5479 0.5479 0.6114 0.5122 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78172.70331878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56259632 PAW double counting = 82358.94130908 -81962.31956855 entropy T*S EENTRO = 0.14762544 eigenvalues EBANDS = -5183.54329227 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50426430 eV energy without entropy = -846.65188974 energy(sigma->0) = -846.55347278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.6813373E-04 (-0.5122987E-06) number of electron 560.0000378 magnetization augmentation part 41.6578171 magnetization Broyden mixing: rms(total) = 0.24548E-03 rms(broyden)= 0.24274E-03 rms(prec ) = 0.30880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 7.8745 3.8589 2.5899 2.2911 2.2911 1.0495 1.0495 1.1014 1.1014 1.1713 0.9548 0.9548 0.9641 0.6284 0.6284 0.2432 0.7513 0.5475 0.5475 0.6213 0.5106 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78172.71033884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56270442 PAW double counting = 82358.24370216 -81961.62171930 entropy T*S EENTRO = 0.14759153 eigenvalues EBANDS = -5183.53665685 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50433244 eV energy without entropy = -846.65192397 energy(sigma->0) = -846.55352961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3617797E-04 (-0.3416973E-06) number of electron 560.0000378 magnetization augmentation part 41.6578020 magnetization Broyden mixing: rms(total) = 0.27977E-03 rms(broyden)= 0.27860E-03 rms(prec ) = 0.32038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 7.8894 4.1463 2.6149 2.6149 2.1695 1.4860 1.1451 1.1451 1.0603 1.0603 1.0605 1.0605 0.6284 0.6284 0.8499 0.8499 0.2432 0.6585 0.6585 0.5476 0.5476 0.5101 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78172.72986203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56302186 PAW double counting = 82357.76948656 -81961.14723386 entropy T*S EENTRO = 0.14757519 eigenvalues EBANDS = -5183.51774078 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50436862 eV energy without entropy = -846.65194380 energy(sigma->0) = -846.55356034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.7325878E-05 (-0.1654684E-06) number of electron 560.0000378 magnetization augmentation part 41.6578020 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.69321346 -Hartree energ DENC = -78172.71739811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56313257 PAW double counting = 82357.58038943 -81960.95809954 entropy T*S EENTRO = 0.14754034 eigenvalues EBANDS = -5183.53032509 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50437594 eV energy without entropy = -846.65191629 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 57547.44480 57729.86030-69122.80088 12.47735 297.73102 -225.83054 Hartree 67694.16275 67452.84805-56974.25239 30.14695 288.70848 -106.78914 E(xc) -2610.95620 -2608.82263 -2610.64172 0.90538 -0.07660 -0.46985 Local ************************118203.10531 -18.43281 -588.05351 291.66932 n-local -802.76314 -794.31103 -778.17504 -9.41373 -1.30867 -2.60151 augment 337.30059 330.52303 328.88613 -0.43328 0.28539 2.75540 Kinetic 10563.98928 10455.63585 10426.34514 -9.04865 3.24431 41.12535 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.2554330 -26.1235949 -43.9362589 6.2012075 0.5304256 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-.894E+02 -.868E+02 0.445E+02 0.888E-12 -.483E-12 -.136E-11 0.894E+02 0.868E+02 -.445E+02 0.207E-02 -.380E-02 -.116E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.031669 0.035522 0.025880 3.58065 1.22216 7.20237 -0.058983 -0.052650 0.030804 2.96467 0.87117 14.27709 0.053902 0.009406 0.021459 0.91763 3.88766 3.51309 -0.026957 -0.005505 0.098725 0.84938 3.73618 10.84339 -0.148316 0.283060 -0.582132 3.36384 3.62790 5.36278 0.018878 0.005775 0.076709 3.32144 3.42458 12.59267 0.016556 -0.015714 0.058225 1.19462 6.16473 8.95528 -0.036176 -0.132680 0.107688 3.63807 6.09720 7.19090 0.023992 0.018525 0.108636 3.10254 5.83725 14.40469 0.085477 -0.088568 0.253295 1.04515 8.74535 3.44062 0.019151 -0.003712 0.105950 0.79931 8.55019 10.86674 0.262705 -0.070179 -0.050115 3.44327 8.50887 5.35962 -0.005736 -0.041663 0.108245 3.30872 8.19145 12.62239 -0.052097 0.159936 -0.081701 6.02722 1.70194 9.06670 0.054030 -0.089283 -0.218123 8.41137 0.97806 7.22696 0.069024 0.004373 0.013103 7.91876 1.18969 14.44582 -0.086506 -0.034107 0.030519 5.75312 3.60997 3.48643 0.010787 0.017827 0.099949 5.78579 4.15253 10.80634 -0.196469 0.865835 -0.332939 8.19149 3.40094 5.38287 0.024586 0.004317 0.094285 8.10351 3.44715 12.56186 -0.061402 0.018177 -0.039551 6.09912 6.62892 9.02959 -0.062076 -0.054026 0.123149 8.47371 5.90592 7.15372 -0.006847 0.034405 0.086269 7.94472 6.40115 15.29785 -0.239772 0.021358 0.062009 5.82431 8.48726 3.46446 -0.003938 0.017720 0.099672 5.68854 9.02657 10.85883 0.376910 -0.650034 0.545631 8.28989 8.29991 5.31138 0.007268 -0.007532 0.136083 8.13389 8.34686 12.77136 -0.042633 0.000545 0.031711 9.39641 3.78871 15.24046 0.018195 -0.008991 -0.025419 5.31077 2.11177 15.31028 -0.006119 0.199764 0.104639 6.06023 4.73250 16.90876 0.802923 -0.478725 -0.331628 0.63546 0.18203 2.42785 -0.012710 -0.006971 -0.035580 0.73207 0.31376 10.27931 -0.125299 0.007762 -0.082627 2.87554 2.37976 6.29488 -0.006495 0.044420 -0.024924 2.99721 1.83893 12.95264 0.006640 0.114806 0.016655 1.44258 2.65182 2.52740 0.007906 0.003835 -0.046954 1.45982 2.72874 9.72879 -0.028220 -0.074817 -0.032176 4.01271 4.80434 6.28263 0.007148 -0.110715 -0.061217 3.44835 4.31488 13.96373 0.008745 -0.033954 -0.029864 4.47080 3.04400 4.31939 0.060813 -0.023332 -0.056412 4.30768 3.68722 11.26732 -0.540535 -0.649087 1.437692 2.10813 4.27747 4.56105 -0.072990 0.018912 -0.060423 1.86609 3.95520 12.05795 0.005981 0.002968 0.029692 2.54297 0.71836 8.35384 0.042064 -0.001049 -0.028201 1.46964 0.73683 14.91967 0.043335 0.031518 0.017331 0.07447 1.44374 7.88135 -0.021727 0.026076 -0.042416 8.72917 2.25610 15.40533 0.008628 0.043755 0.030705 0.43282 5.10407 2.57692 0.004385 -0.000464 -0.023706 0.62879 5.16990 10.11027 -0.208974 0.091236 -0.298236 2.94232 7.26556 6.29074 -0.023549 0.084065 -0.069935 3.64768 6.70277 13.13218 0.065664 0.086790 -0.108636 1.55355 7.46494 2.50534 0.001658 -0.015549 -0.038815 1.34154 7.61766 9.66182 -0.033760 0.076381 0.045400 4.04763 9.70253 6.29233 0.017267 -0.065232 -0.047506 3.62310 9.18872 13.87208 -0.015686 -0.003063 -0.019213 4.58206 7.92083 4.35471 0.066868 0.006341 -0.048357 4.22387 8.51366 11.33720 0.379318 0.224954 -0.438552 2.21342 9.14452 4.50882 -0.072442 0.019995 -0.061227 1.76094 8.45847 12.17872 0.048116 -0.032571 0.029711 2.63791 5.65983 8.40368 0.022257 0.018952 -0.053371 0.21787 6.29261 7.66720 0.003319 0.042143 -0.053180 9.10912 5.32085 15.86119 -0.121152 0.002927 0.001805 5.37499 9.65934 2.45523 0.032750 -0.019442 -0.033163 5.54627 0.81586 10.35004 0.081501 -0.050784 0.240190 7.90330 1.93310 6.01566 -0.023786 0.066624 -0.034201 7.61174 1.95023 13.02072 -0.006354 0.021966 -0.002005 6.27660 2.34148 2.54339 -0.002466 -0.010685 -0.040406 6.35765 3.19769 9.61702 0.054458 -0.048577 0.189371 8.50401 4.36893 6.64983 -0.003254 -0.109745 -0.089132 8.90883 4.19344 13.73477 0.011635 0.018062 0.080556 9.43985 3.24281 4.36181 0.098444 -0.018012 -0.079488 9.16057 3.21527 11.41894 1.172574 -0.278428 -1.794441 6.91752 3.98328 4.56456 -0.074621 0.020911 -0.058132 6.81738 4.26098 12.05819 0.048174 -0.017688 0.050334 7.33201 0.98390 8.43668 -0.099437 0.030779 0.061292 6.50890 0.93272 15.26395 -0.039511 0.170373 0.042669 4.89063 1.84584 7.92346 0.036310 0.015985 0.047890 3.84781 1.43641 15.54142 0.035221 0.022436 0.000851 5.33828 4.79881 2.48351 0.016776 0.010875 -0.054053 5.66636 5.67604 10.26968 -0.181156 0.024714 -0.313346 7.98832 6.81285 5.89714 -0.019372 0.073820 -0.068615 8.02860 7.00837 13.74595 -0.041396 -0.059820 0.102568 6.31671 7.20436 2.52549 0.008644 -0.002465 -0.035535 6.25662 8.12866 9.63391 -0.011581 0.109647 -0.061776 8.60621 9.23844 6.60336 0.005155 -0.079973 -0.066792 8.62784 9.53641 13.90194 -0.007057 0.006345 0.002841 9.53717 8.16664 4.29089 0.096947 -0.004213 -0.077477 9.06503 8.10797 11.39279 -0.809398 0.200816 1.799390 7.01990 8.89665 4.49628 -0.084267 0.052577 -0.081334 6.69675 8.85615 12.17023 0.009111 0.003188 0.021361 7.50172 6.09504 8.43550 0.004107 -0.018408 -0.030253 6.54825 5.55862 15.55332 0.135438 0.256923 0.090212 5.00684 6.67406 7.83667 -0.033880 0.013388 -0.084185 3.88290 6.04134 15.83229 0.128668 -0.570947 -0.853900 5.50269 3.27259 16.42280 -0.339030 -0.222905 -0.218362 5.30801 2.70346 13.76883 0.008136 -0.017182 0.030400 8.10389 7.62450 16.38582 -0.012962 -0.019358 -0.039256 1.17908 3.55554 15.74057 -0.010411 -0.035644 -0.013963 1.55915 6.34002 14.56500 -0.173762 0.040964 0.010010 7.37314 4.21977 17.78573 0.478503 0.242125 0.208627 5.13719 5.57764 17.96210 -0.046141 0.031149 1.456259 0.94317 1.12583 2.52410 -0.000921 -0.006759 0.007087 1.88421 2.93589 1.71068 0.006521 -0.012150 0.022679 0.87289 5.99837 2.57787 -0.001018 -0.009919 0.012705 1.98471 7.71363 1.67129 0.000876 -0.009098 0.037243 5.71013 0.85173 2.54231 0.001027 -0.016228 -0.010664 6.65283 2.60701 1.68821 0.002082 -0.006555 0.028276 5.71277 5.72099 2.54868 0.005385 -0.008363 0.010268 6.70632 7.45709 1.67235 0.008093 -0.011393 0.033959 5.98309 2.27243 13.19605 -0.042864 0.013592 0.054513 0.79277 0.18081 14.48692 -0.045848 -0.032826 -0.027441 7.50446 8.38572 16.29322 0.038084 -0.040456 0.002810 1.42059 2.60389 15.75734 -0.007770 0.046176 -0.004915 1.03844 6.01694 15.32797 -0.024873 0.029605 -0.009246 8.09228 4.86229 17.94813 -0.264868 -0.176180 -0.058741 5.37859 5.42474 18.92214 -0.205988 0.114485 -1.353565 3.63155 6.69293 16.48588 -0.205890 0.382473 0.341532 ----------------------------------------------------------------------------------- total drift: -0.015221 -0.014311 0.008965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5043759413 eV energy without entropy= -846.6519162856 energy(sigma->0) = -846.55355606 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.984 0.501 2.115 4 0.627 0.982 0.504 2.113 5 0.623 0.994 0.529 2.146 6 0.619 0.975 0.509 2.103 7 0.606 0.924 0.467 1.996 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 0.517 2.121 13 0.619 0.974 0.508 2.102 14 0.627 0.998 0.526 2.151 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.521 2.133 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.616 0.925 0.450 1.991 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.599 0.891 0.432 1.922 29 0.622 0.947 0.465 2.033 30 0.623 0.964 0.485 2.072 31 0.620 0.950 0.472 2.042 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 2.972 0.006 4.215 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 2.993 0.006 4.236 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.003 0.006 4.246 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 1.236 2.959 0.006 4.201 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 2.992 0.007 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.243 2.948 0.006 4.197 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 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 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 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.948 0.007 4.196 77 1.231 3.006 0.005 4.241 78 1.242 2.971 0.007 4.221 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.963 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 2.949 0.005 4.188 87 1.229 3.008 0.004 4.242 88 1.237 2.959 0.006 4.202 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.960 0.006 4.206 93 1.230 3.008 0.005 4.243 94 1.239 2.979 0.010 4.228 95 1.228 2.998 0.004 4.230 96 1.247 2.975 0.011 4.233 97 1.243 2.952 0.011 4.206 98 1.247 2.954 0.011 4.212 99 1.245 2.962 0.010 4.217 100 1.245 2.949 0.010 4.205 101 1.247 2.938 0.010 4.195 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.147 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.152 0.006 0.000 0.158 116 0.145 0.005 0.000 0.150 117 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 108.13 239.24 16.08 363.44 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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): 1091.752 User time (sec): 885.646 System time (sec): 206.106 Elapsed time (sec): 1092.667 Maximum memory used (kb): 945004. Average memory used (kb): N/A Minor page faults: 331222 Major page faults: 0 Voluntary context switches: 25999