vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2015.02.06 14:47:26 running on 1 nodes distr: one band on 1 nodes, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2 POTCAR: Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2 VRHFIN =Hg: 10s 2d fine mesh CA LEXCH = CA EATOM = 0.0000 eV, 116.0819 Ry TITEL = US Hg, faked LULTRA = T use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = -1.000 partial core radius POMASS = 200.590; ZVAL = 12.000 mass and valenz RCORE = 3.050 outmost cutoff radius RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A) ENMAX = 158.977; ENMIN = 119.233 eV EAUG = 265.444 RCLOC = 2.106 cutoff for local pot LCOR = T correct aug charges RMAX = 3.657 core radius for proj-oper QCUT = -3.000; QGAM = 6.837 optimization parameters Description l E TYP RCUT TYP RCUT 2 .000 7 2.470 23 3.050 2 .000 7 2.470 23 3.050 0 .000 15 2.720 23 2.720 1 -.200 15 2.720 23 3.050 END of PSCTR-controll parameters local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in augmentation charges read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 13 Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2: energy of atom 1 EATOM= 0.0000 POSCAR: Hg: 50 Atome emty-core PP positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 2 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.300 0.973 0.680- 35 2.86 38 2.89 3 3.00 50 3.00 19 3.11 2 3.31 49 3.31 4 3.39 44 3.59 33 3.64 26 3.69 2 0.100 0.867 0.887- 5 2.67 29 2.90 37 3.02 30 3.07 47 3.07 1 3.31 19 3.36 49 3.36 8 3.47 48 3.49 3 3.49 13 3.78 3 0.423 0.858 0.901- 1 3.00 47 3.04 19 3.08 30 3.10 28 3.13 4 3.28 16 3.36 31 3.42 2 3.49 18 3.50 44 3.70 4 0.614 0.945 0.681- 35 2.89 28 3.05 50 3.10 48 3.14 45 3.19 3 3.28 8 3.34 1 3.39 44 3.41 20 3.53 39 3.54 5 0.971 0.656 0.884- 12 2.42 2 2.67 13 3.17 47 3.21 28 3.39 25 3.42 45 3.67 49 3.67 14 3.69 29 3.78 41 3.85 6 0.352 0.342 0.113- 42 2.68 14 3.24 19 3.25 31 3.27 27 3.29 15 3.33 23 3.46 13 3.62 10 3.65 34 3.70 9 3.72 7 0.323 0.435 0.683- 47 2.76 14 2.90 22 2.95 9 3.04 50 3.06 44 3.13 15 3.15 27 3.53 38 3.59 11 3.82 8 0.801 0.978 0.925- 29 2.62 10 2.93 37 2.98 48 3.09 16 3.09 36 3.22 4 3.34 28 3.35 2 3.47 17 3.60 9 0.356 0.279 0.452- 27 2.68 50 3.02 43 3.03 7 3.04 35 3.14 34 3.51 42 3.51 38 3.54 6 3.72 33 3.77 10 0.611 0.151 0.009- 36 2.77 34 2.87 17 2.88 8 2.93 16 3.05 18 3.57 19 3.59 6 3.65 15 3.67 23 3.75 50 3.77 11 0.665 0.522 0.668- 28 2.74 15 2.87 45 2.88 41 2.97 44 2.98 43 3.21 40 3.22 39 3.35 36 3.52 7 3.82 12 0.895 0.464 0.971- 5 2.42 36 2.99 25 3.07 14 3.15 17 3.18 23 3.30 21 3.35 13 3.46 41 3.56 13 0.143 0.606 0.116- 30 3.01 21 3.03 31 3.13 5 3.17 46 3.19 27 3.30 47 3.42 12 3.46 14 3.56 6 3.62 2 3.78 25 3.81 14 0.158 0.371 0.886- 7 2.90 37 2.94 12 3.15 47 3.18 19 3.22 6 3.24 38 3.31 13 3.56 5 3.69 41 3.73 42 3.74 22 3.81 15 0.529 0.458 0.888- 11 2.87 23 3.05 7 3.15 28 3.18 6 3.33 31 3.36 36 3.37 47 3.56 50 3.61 10 3.67 16 0.624 0.899 0.135- 18 2.82 10 3.05 8 3.09 32 3.12 25 3.17 3 3.36 20 3.43 34 3.44 31 3.53 29 3.62 28 3.83 17 0.829 0.231 0.140- 34 2.81 10 2.88 21 3.09 12 3.18 23 3.24 36 3.37 37 3.38 42 3.50 24 3.50 29 3.58 8 3.60 18 0.388 0.992 0.194- 30 2.16 16 2.82 35 3.10 26 3.12 19 3.25 34 3.30 3 3.50 10 3.57 33 3.71 42 3.74 19 0.290 0.108 0.934- 37 2.85 3 3.08 1 3.11 14 3.22 18 3.25 6 3.25 2 3.36 50 3.37 30 3.41 38 3.57 10 3.59 42 3.62 20 0.778 0.980 0.401- 48 3.06 34 3.18 32 3.27 24 3.30 39 3.33 45 3.39 16 3.43 4 3.53 35 3.53 46 3.58 33 3.70 29 3.77 21 0.978 0.438 0.269- 40 2.54 42 2.88 24 2.95 13 3.03 17 3.09 12 3.35 46 3.37 25 3.38 27 3.57 22 3.57 23 3.86 22 0.086 0.516 0.572- 41 2.46 49 2.93 7 2.95 27 3.12 21 3.57 47 3.58 46 3.66 40 3.68 24 3.76 14 3.81 38 3.85 45 3.86 23 0.644 0.469 0.146- 25 2.67 31 2.93 43 2.97 15 3.05 40 3.19 17 3.24 12 3.30 34 3.37 6 3.46 10 3.75 21 3.86 32 3.87 24 0.966 0.219 0.433- 33 2.64 21 2.95 38 2.99 41 3.07 42 3.13 39 3.19 20 3.30 17 3.50 40 3.58 48 3.64 22 3.76 25 0.797 0.663 0.149- 23 2.67 12 3.07 46 3.08 16 3.17 40 3.23 32 3.36 29 3.37 21 3.38 5 3.42 28 3.71 13 3.81 26 0.289 0.800 0.385- 30 2.88 35 3.06 33 3.09 18 3.12 49 3.18 44 3.21 27 3.23 46 3.24 32 3.39 31 3.67 1 3.69 27 0.288 0.502 0.365- 9 2.68 43 2.78 22 3.12 26 3.23 6 3.29 13 3.30 31 3.34 7 3.53 21 3.57 42 3.64 44 3.71 28 0.666 0.714 0.836- 11 2.74 45 3.00 4 3.05 3 3.13 15 3.18 8 3.35 5 3.39 44 3.41 25 3.71 16 3.83 29 0.956 0.928 0.105- 8 2.62 2 2.90 37 3.11 46 3.22 30 3.25 25 3.37 17 3.58 16 3.62 20 3.77 5 3.78 33 3.82 30 0.249 0.863 0.129- 18 2.16 26 2.88 13 3.01 2 3.07 3 3.10 31 3.15 29 3.25 19 3.41 33 3.74 46 3.74 31 0.431 0.635 0.125- 23 2.93 13 3.13 30 3.15 6 3.27 27 3.34 15 3.36 3 3.42 32 3.43 16 3.53 43 3.61 26 3.67 47 3.73 32 0.596 0.740 0.375- 43 2.85 44 3.02 16 3.12 20 3.27 45 3.31 40 3.36 25 3.36 26 3.39 35 3.41 31 3.43 23 3.87 33 0.117 0.029 0.403- 24 2.64 26 3.09 42 3.13 38 3.14 49 3.33 46 3.43 1 3.64 48 3.64 20 3.70 18 3.71 30 3.74 9 3.77 35 3.78 29 3.82 34 0.611 0.186 0.273- 17 2.81 10 2.87 20 3.18 39 3.22 18 3.30 35 3.30 23 3.37 16 3.44 9 3.51 43 3.57 6 3.70 35 0.460 0.008 0.471- 1 2.86 4 2.89 26 3.06 18 3.10 50 3.12 9 3.14 34 3.30 32 3.41 20 3.53 39 3.66 33 3.78 44 3.79 36 0.765 0.261 0.835- 10 2.77 41 2.93 12 2.99 39 3.13 8 3.22 37 3.28 15 3.37 17 3.37 11 3.52 50 3.62 37 0.028 0.135 0.918- 19 2.85 14 2.94 8 2.98 2 3.02 38 3.04 29 3.11 36 3.28 17 3.38 42 3.55 48 3.58 38 0.123 0.171 0.656- 1 2.89 24 2.99 37 3.04 33 3.14 48 3.19 14 3.31 41 3.36 9 3.54 19 3.57 7 3.59 50 3.77 22 3.85 39 0.697 0.235 0.554- 50 2.91 41 3.03 36 3.13 24 3.19 34 3.22 20 3.33 11 3.35 40 3.46 4 3.54 43 3.56 35 3.66 48 3.74 40 0.793 0.499 0.400- 21 2.54 43 2.71 41 3.16 23 3.19 11 3.22 25 3.23 45 3.34 32 3.36 39 3.46 46 3.51 24 3.58 22 3.68 41 0.908 0.396 0.648- 22 2.46 36 2.93 11 2.97 39 3.03 24 3.07 40 3.16 38 3.36 12 3.56 14 3.73 5 3.85 42 0.146 0.240 0.206- 6 2.68 21 2.88 33 3.13 24 3.13 17 3.50 9 3.51 37 3.55 19 3.62 27 3.64 14 3.74 18 3.74 43 0.542 0.483 0.401- 40 2.71 27 2.78 32 2.85 23 2.97 9 3.03 11 3.21 44 3.27 39 3.56 34 3.57 31 3.61 44 0.450 0.685 0.607- 11 2.98 32 3.02 7 3.13 47 3.15 26 3.21 43 3.27 4 3.41 28 3.41 1 3.59 3 3.70 27 3.71 35 3.79 45 0.807 0.736 0.597- 48 2.85 11 2.88 49 2.95 28 3.00 4 3.19 32 3.31 40 3.34 20 3.39 46 3.52 5 3.67 22 3.86 46 0.999 0.742 0.335- 49 2.89 25 3.08 13 3.19 29 3.22 26 3.24 21 3.37 33 3.43 40 3.51 45 3.52 20 3.58 22 3.66 30 3.74 47 0.261 0.640 0.824- 7 2.76 3 3.04 2 3.07 44 3.15 14 3.18 5 3.21 13 3.42 15 3.56 22 3.58 49 3.61 31 3.73 48 0.902 0.975 0.656- 45 2.85 49 2.87 20 3.06 8 3.09 4 3.14 38 3.19 2 3.49 37 3.58 24 3.64 33 3.64 39 3.74 49 0.075 0.786 0.587- 48 2.87 46 2.89 22 2.93 45 2.95 26 3.18 1 3.31 33 3.33 2 3.36 47 3.61 5 3.67 50 0.469 0.193 0.693- 39 2.91 1 3.00 9 3.02 7 3.06 4 3.10 35 3.12 19 3.37 15 3.61 36 3.62 38 3.77 10 3.77 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. KPOINTS: K dimer k-points in cartesian coordinates -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 316 number of dos NEDOS = 301 number of ions NIONS = 50 non local maximal LDIM = 3 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 27000 max r-space proj IRMAX = 671 max aug-charges IRDMAX= 1851 dimension x,y,z NGX = 30 NGY = 30 NGZ = 30 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 48 support grid NGXF= 48 NGYF= 48 NGZF= 48 ions per type = 50 NGX,Y,Z is equivalent to a cutoff of 4.62, 4.62, 4.62 a.u. NGXF,Y,Z is equivalent to a cutoff of 7.39, 7.39, 7.39 a.u. I would recommend the setting: dimension x,y,z NGX = 31 NGY = 31 NGZ = 31 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Your FFT grids (NGX,NGY,NGZ) are not sufficient for an accurate | | calculation. | | The results might be wrong | | good settings for NGX NGY and NGZ are | | 31 31 and 31 | | Mind: This setting results in a small but reasonable wrap around error | | It is also necessary to adjust these values to the FFT routines you use| | | ----------------------------------------------------------------------------- SYSTEM = Hg POSCAR = Hg: 50 Atome emty-core PP Startparameter for this run: NWRITE = 2 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 METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 140.0 eV 10.29 Ry 3.21 a.u. 10.42 10.42 10.42*2*pi/ulx,y,z ENINI = 140.0 initial cutoff ENAUG = 265.4 eV augmentation charge cutoff NELM = 13; NELMIN= 3; NELMDL= 7 # of ELM steps EDIFF = 0.1E-03 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= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 Ionic relaxation EDIFFG = 0.1E-02 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 = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 5.0000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 423.0; TEEND = 423.0 temperature during run SMASS = 0.50 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.42E+14 period in steps = 29.84 mass= 0.444E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 200.59 Ionic Valenz ZVAL = 12.00 Atomic Wigner-Seitz radii RWIGS = -1.00 virtual crystal weights VCA = 1.00 NELECT = 600.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = -15.00; EMAX = 0.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 48 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= T 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 = 0.80; BMIX = 2.50 AMIX_MAG = 3.20; BMIX_MAG = 2.50 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.79E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 25.17 169.88 Fermi-wavevector in a.u.,A,eV,Ry = 1.278857 2.416690 22.252008 1.635476 Thomas-Fermi vector in A = 2.411376 Write flags LWAVE = F write 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) 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 = 2 internal setting for exchange type VOSKOWN= 0 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 RTIME = 0.100 relaxation time in fs 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 -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation RMM-DIIS sequential band-by-band perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.8000 and BMIX = 2.5000 Hartree-type preconditioning will be used using additional bands 16 real space projection scheme for non local part calculate Harris-corrections to forces (improved forces if not selfconsistent) use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.10 -------------------------------------------------------------------------------------------------------- energy-cutoff : 140.00 volume of cell : 1258.66 direct lattice vectors reciprocal lattice vectors 10.797000000 0.000000000 0.000000000 0.092618320 0.000000000 0.000000000 0.000000000 10.797000000 0.000000000 0.000000000 0.092618320 0.000000000 0.000000000 0.000000000 10.797000000 0.000000000 0.000000000 0.092618320 length of vectors 10.797000000 10.797000000 10.797000000 0.092618320 0.092618320 0.092618320 k-points in units of 2pi/SCALE and weight: K dimer 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: K dimer 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.30038700 0.97256200 0.67990100 0.10039900 0.86661800 0.88658600 0.42324900 0.85784400 0.90079000 0.61355400 0.94454300 0.68085300 0.97062700 0.65631500 0.88409500 0.35185700 0.34241900 0.11277200 0.32256100 0.43533000 0.68330900 0.80125700 0.97793800 0.92463100 0.35561300 0.27920800 0.45175400 0.61084300 0.15115600 0.00913500 0.66497800 0.52222700 0.66841500 0.89504800 0.46396300 0.97109200 0.14344200 0.60556200 0.11626200 0.15832600 0.37085300 0.88569300 0.52914500 0.45790500 0.88785100 0.62384600 0.89889200 0.13545600 0.82879500 0.23141000 0.13957100 0.38764900 0.99248300 0.19400400 0.29019600 0.10818400 0.93377000 0.77819100 0.98028900 0.40100800 0.97838300 0.43760100 0.26907000 0.08608600 0.51554300 0.57157900 0.64430500 0.46853800 0.14563000 0.96627500 0.21916200 0.43302800 0.79705900 0.66281100 0.14947100 0.28851000 0.79993800 0.38522900 0.28803000 0.50167000 0.36481300 0.66572800 0.71361500 0.83563300 0.95610600 0.92757300 0.10475300 0.24943400 0.86349100 0.12894200 0.43130600 0.63485200 0.12498600 0.59624400 0.73994800 0.37490800 0.11745300 0.02929100 0.40252400 0.61058700 0.18556100 0.27315200 0.46013900 0.00811500 0.47108400 0.76472100 0.26056500 0.83528500 0.02799800 0.13452100 0.91821500 0.12293200 0.17109200 0.65611800 0.69721500 0.23532000 0.55431300 0.79251400 0.49926300 0.39981900 0.90812800 0.39557000 0.64834600 0.14587800 0.24022400 0.20608500 0.54199300 0.48257200 0.40104500 0.45001100 0.68462000 0.60661600 0.80659700 0.73644800 0.59741700 0.99875600 0.74226300 0.33461700 0.26139900 0.64015800 0.82418200 0.90173500 0.97529800 0.65618700 0.07524800 0.78581800 0.58743700 0.46926700 0.19285500 0.69256700 position of ions in cartesian coordinates (Angst): 3.24327844 10.50075191 7.34089110 1.08400800 9.35687455 9.57246904 4.56981945 9.26214167 9.72582963 6.62454254 10.19823077 7.35116984 10.47985972 7.08623305 9.54557372 3.79900003 3.69709794 1.21759928 3.48269112 4.70025801 7.37768727 8.65117183 10.55879659 9.98324091 3.83955356 3.01460878 4.87758794 6.59527187 1.63203133 0.09863060 7.17976747 5.63848492 7.21687676 9.66383326 5.00940851 10.48488032 1.54874327 6.53825291 1.25528081 1.70944582 4.00409984 9.56282732 5.71317856 4.94400028 9.58612725 6.73566526 9.70533692 1.46251843 8.94849961 2.49853377 1.50694809 4.18544625 10.71583895 2.09466119 3.13324621 1.16806265 10.08191469 8.40212823 10.58418033 4.32968338 10.56360125 4.72477800 2.90514879 0.92947054 5.56631777 6.17133846 6.95656109 5.05880479 1.57236711 10.43287118 2.36629211 4.67540332 8.60584602 7.15637037 1.61383839 3.11504247 8.63693059 4.15931751 3.10985991 5.41653099 3.93888596 7.18786522 7.70490115 9.02232950 10.32307648 10.01500568 1.13101814 2.69313890 9.32311233 1.39218677 4.65681088 6.85449704 1.34947384 6.43764647 7.98921856 4.04788168 1.26814004 0.31625493 4.34605163 6.59250784 2.00350212 2.94922214 4.96812078 0.08761765 5.08629395 8.25669264 2.81332030 9.01857214 0.30229441 1.45242324 9.91396736 1.32729680 1.84728032 7.08410605 7.52783035 2.54075004 5.98491746 8.55677366 5.39054261 4.31684574 9.80505802 4.27096929 7.00019176 1.57504477 2.59369853 2.22509975 5.85189842 5.21032988 4.33008287 4.85876877 7.39184214 6.54963295 8.70882781 7.95142906 6.45031135 10.78356853 8.01421361 3.61285975 2.82232500 6.91178593 8.89869305 9.73603280 10.53029251 7.08485104 0.81245266 8.48447695 6.34255729 5.06667580 2.08225544 7.47764590 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 4729 maximum and minimum number of plane-waves per node : 4729 4729 maximum number of plane-waves: 4729 maximum index in each direction: IXMAX= 10 IYMAX= 10 IZMAX= 10 IXMIN= -10 IYMIN= -10 IZMIN= -10 WARNING: aliasing errors must be expected set NGX to 42 to avoid them WARNING: aliasing errors must be expected set NGY to 42 to avoid them WARNING: aliasing errors must be expected set NGZ to 42 to avoid them aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings 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 on root node 72279. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 3988. kBytes fftplans : 4140. kBytes grid : 6550. kBytes one-center: 405. kBytes wavefun : 27196. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 21 NGY = 21 NGZ = 21 (NGX = 48 NGY = 48 NGZ = 48) gives a total of 9261 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 600.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 613 Maximum index for augmentation-charges 1613 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.164 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.02: real time 0.01 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.02: real time 0.01 SETDIJ: cpu time 0.02: real time 0.01 EDDIAG: cpu time 0.68: real time 0.34 RMM-DIIS: cpu time 1.20: real time 0.60 ORTHCH: cpu time 0.20: real time 0.10 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 2.14: real time 1.07 eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5145071E+05 (-0.1317715E+05) number of electron 600.0000000 magnetization augmentation part 600.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8912.93658916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2392.06390177 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = -0.02986275 eigenvalues EBANDS = -3876.36492528 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -51450.70587600 eV energy without entropy = -51450.67601325 energy(sigma->0) = -51450.69592175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDIAG: cpu time 0.67: real time 0.33 RMM-DIIS: cpu time 1.20: real time 0.60 ORTHCH: cpu time 0.20: real time 0.10 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 2.08: real time 1.04 eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1309728E+04 (-0.2367455E+04) number of electron 600.0000000 magnetization augmentation part 600.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8912.93658916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2392.06390177 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.02406274 eigenvalues EBANDS = -5186.14683426 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -52760.43385949 eV energy without entropy = -52760.45792223 energy(sigma->0) = -52760.44188041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDIAG: cpu time 0.67: real time 0.33 RMM-DIIS: cpu time 1.23: real time 0.62 ORTHCH: cpu time 0.22: real time 0.11 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 2.14: real time 1.08 eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2139015E+03 (-0.4125376E+03) number of electron 600.0000000 magnetization augmentation part 600.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8912.93658916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2392.06390177 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = -0.01986912 eigenvalues EBANDS = -5400.00442048 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -52974.33537757 eV energy without entropy = -52974.31550845 energy(sigma->0) = -52974.32875453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDIAG: cpu time 0.76: real time 0.38 RMM-DIIS: cpu time 1.37: real time 0.68 ORTHCH: cpu time 0.26: real time 0.13 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 2.39: real time 1.20 eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1401816E+03 (-0.1576942E+03) number of electron 600.0000000 magnetization augmentation part 600.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8912.93658916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2392.06390177 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = -0.03400421 eigenvalues EBANDS = -5540.17190535 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -53114.51699753 eV energy without entropy = -53114.48299332 energy(sigma->0) = -53114.50566279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDIAG: cpu time 0.72: real time 0.36 RMM-DIIS: cpu time 1.24: real time 0.62 ORTHCH: cpu time 0.20: real time 0.10 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 2.16: real time 1.08 eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6438597E+02 (-0.6714193E+02) number of electron 600.0000000 magnetization augmentation part 600.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8912.93658916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2392.06390177 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.02426808 eigenvalues EBANDS = -5604.61614731 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -53178.90296721 eV energy without entropy = -53178.92723529 energy(sigma->0) = -53178.91105657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- EDDIAG: cpu time 0.67: real time 0.34 RMM-DIIS: cpu time 2.55: real time 1.28 ORTHCH: cpu time 0.20: real time 0.10 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.44: real time 1.72 eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4754237E+02 (-0.4799068E+02) number of electron 600.0000000 magnetization augmentation part 600.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8912.93658916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2392.06390177 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = -0.03111571 eigenvalues EBANDS = -5652.10313279 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -53226.44533647 eV energy without entropy = -53226.41422076 energy(sigma->0) = -53226.43496457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- EDDIAG: cpu time 0.68: real time 0.34 RMM-DIIS: cpu time 2.72: real time 1.36 ORTHCH: cpu time 0.20: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.23: real time 0.12 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.85: real time 1.93 eigenvalue-minimisations : 762 total energy-change (2. order) :-0.6588104E+01 (-0.9437132E+01) number of electron 599.9999831 magnetization augmentation part 360.0266452 magnetization Broyden mixing: rms(total) = 0.87123E+00 rms(broyden)= 0.85815E+00 rms(prec ) = 0.12085E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8912.93658916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2392.06390177 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = -0.05271294 eigenvalues EBANDS = -5658.66963940 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -53233.03344031 eV energy without entropy = -53232.98072737 energy(sigma->0) = -53233.01586933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.02: real time 0.01 SETDIJ: cpu time 0.02: real time 0.01 EDDIAG: cpu time 0.67: real time 0.34 RMM-DIIS: cpu time 2.66: real time 1.33 ORTHCH: cpu time 0.20: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.23: real time 0.12 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.82: real time 1.91 eigenvalue-minimisations : 697 total energy-change (2. order) : 0.7539976E+00 (-0.3718208E+01) number of electron 599.9999830 magnetization augmentation part 361.9877010 magnetization Broyden mixing: rms(total) = 0.26495E+00 rms(broyden)= 0.26285E+00 rms(prec ) = 0.39263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 1.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8702.05450908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2376.12064206 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = -0.03906627 eigenvalues EBANDS = -5852.86810879 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -53232.27944267 eV energy without entropy = -53232.24037640 energy(sigma->0) = -53232.26642058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.02: real time 0.01 SETDIJ: cpu time 0.02: real time 0.01 EDDIAG: cpu time 0.67: real time 0.34 RMM-DIIS: cpu time 2.73: real time 1.37 ORTHCH: cpu time 0.21: real time 0.11 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.24: real time 0.12 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.91: real time 1.96 eigenvalue-minimisations : 702 total energy-change (2. order) :-0.4488604E+00 (-0.8847590E+00) number of electron 599.9999830 magnetization augmentation part 363.5297253 magnetization Broyden mixing: rms(total) = 0.12861E+00 rms(broyden)= 0.11966E+00 rms(prec ) = 0.17847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2424 1.2424 1.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8614.61820731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2370.31790138 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.02853785 eigenvalues EBANDS = -5935.01813436 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -53232.72830302 eV energy without entropy = -53232.75684087 energy(sigma->0) = -53232.73781564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.02: real time 0.01 SETDIJ: cpu time 0.02: real time 0.01 EDDIAG: cpu time 0.71: real time 0.35 RMM-DIIS: cpu time 2.53: real time 1.27 ORTHCH: cpu time 0.20: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.23: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.73: real time 1.87 eigenvalue-minimisations : 695 total energy-change (2. order) : 0.1345817E-01 (-0.6968636E-01) number of electron 599.9999829 magnetization augmentation part 363.4250335 magnetization Broyden mixing: rms(total) = 0.54993E-01 rms(broyden)= 0.54478E-01 rms(prec ) = 0.90258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 1.1636 1.3646 1.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8632.29110050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2371.84728125 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.01689684 eigenvalues EBANDS = -5918.84952186 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -53232.71484485 eV energy without entropy = -53232.73174169 energy(sigma->0) = -53232.72047713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.02: real time 0.01 SETDIJ: cpu time 0.02: real time 0.01 EDDIAG: cpu time 0.67: real time 0.34 RMM-DIIS: cpu time 2.47: real time 1.23 ORTHCH: cpu time 0.20: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.23: real time 0.11 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.63: real time 1.82 eigenvalue-minimisations : 693 total energy-change (2. order) : 0.5890765E-02 (-0.1855039E-01) number of electron 599.9999829 magnetization augmentation part 363.2891161 magnetization Broyden mixing: rms(total) = 0.24672E-01 rms(broyden)= 0.24421E-01 rms(prec ) = 0.37845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.7132 1.0236 1.1832 1.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8638.80679252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2372.38528908 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00323457 eigenvalues EBANDS = -5912.85228464 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -53232.70895408 eV energy without entropy = -53232.71218865 energy(sigma->0) = -53232.71003227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.02: real time 0.01 SETDIJ: cpu time 0.02: real time 0.01 EDDIAG: cpu time 0.67: real time 0.33 RMM-DIIS: cpu time 2.45: real time 1.23 ORTHCH: cpu time 0.20: real time 0.10 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.23: real time 0.11 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 3.61: real time 1.81 eigenvalue-minimisations : 691 total energy-change (2. order) : 0.1442308E-02 (-0.3461318E-02) number of electron 599.9999829 magnetization augmentation part 363.3576205 magnetization Broyden mixing: rms(total) = 0.75580E-02 rms(broyden)= 0.74257E-02 rms(prec ) = 0.13403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 1.9717 1.2375 1.2375 1.2985 0.9311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8631.70337540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2371.87641930 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00686248 eigenvalues EBANDS = -5919.44901758 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -53232.70751178 eV energy without entropy = -53232.71437426 energy(sigma->0) = -53232.70979927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.02: real time 0.01 SETDIJ: cpu time 0.02: real time 0.01 EDDIAG: cpu time 0.67: real time 0.33 RMM-DIIS: cpu time 2.43: real time 1.22 ORTHCH: cpu time 0.20: real time 0.10 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 3.36: real time 1.68 eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8718714E-04 (-0.6547718E-03) number of electron 599.9999829 magnetization augmentation part 363.3576205 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 9011.06985828 Ewald energy TEWEN = -50064.50825885 -1/2 Hartree DENC = -8630.92000717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2371.82929784 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00749678 eigenvalues EBANDS = -5920.18598583 atomic energy EATOM = 0.00000000 --------------------------------------------------- free energy TOTEN = -53232.70759896 eV energy without entropy = -53232.71509574 energy(sigma->0) = -53232.71009789 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.3584 (the norm of the test charge is 1.0000) 1 17.7585 2 17.6987 3 17.9882 4 18.0227 5 17.5107 6 17.9424 7 17.7364 8 17.6278 9 17.7751 10 17.6762 11 17.6706 12 17.6644 13 17.9111 14 17.9835 15 17.9623 16 17.8908 17 17.8361 18 17.1448 19 17.9523 20 18.0530 21 17.4991 22 17.6297 23 17.7230 24 17.7170 25 17.8329 26 17.6661 27 17.5882 28 17.9659 29 17.8751 30 17.0302 31 18.0521 32 17.8687 33 17.9005 34 17.7505 35 17.7969 36 17.6875 37 17.6680 38 17.9206 39 17.8368 40 17.4475 41 17.5167 42 17.8654 43 17.4955 44 17.9715 45 17.6594 46 18.0429 47 17.8611 48 17.8469 49 17.8572 50 17.8539 E-fermi : -3.6181 XC(G=0): -10.7132 alpha+bet : -0.6466 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -13.9773 2.00000 2 -12.8920 2.00000 3 -12.8207 2.00000 4 -12.7252 2.00000 5 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-10.1696 2.00000 153 -10.1507 2.00000 154 -10.1431 2.00000 155 -10.1390 2.00000 156 -10.1296 2.00000 157 -10.1213 2.00000 158 -10.1110 2.00000 159 -10.1044 2.00000 160 -10.0938 2.00000 161 -10.0899 2.00000 162 -10.0739 2.00000 163 -10.0570 2.00000 164 -10.0513 2.00000 165 -10.0422 2.00000 166 -10.0371 2.00000 167 -10.0214 2.00000 168 -10.0179 2.00000 169 -10.0121 2.00000 170 -10.0010 2.00000 171 -9.9881 2.00000 172 -9.9850 2.00000 173 -9.9828 2.00000 174 -9.9799 2.00000 175 -9.9696 2.00000 176 -9.9552 2.00000 177 -9.9478 2.00000 178 -9.9433 2.00000 179 -9.9371 2.00000 180 -9.9256 2.00000 181 -9.9213 2.00000 182 -9.9129 2.00000 183 -9.9058 2.00000 184 -9.8929 2.00000 185 -9.8791 2.00000 186 -9.8748 2.00000 187 -9.8718 2.00000 188 -9.8665 2.00000 189 -9.8551 2.00000 190 -9.8415 2.00000 191 -9.8365 2.00000 192 -9.8240 2.00000 193 -9.8203 2.00000 194 -9.8146 2.00000 195 -9.8038 2.00000 196 -9.7974 2.00000 197 -9.7899 2.00000 198 -9.7785 2.00000 199 -9.7757 2.00000 200 -9.7669 2.00000 201 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-------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.05: real time 0.02 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 44.93: real time 22.52 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 72279. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 3988. kBytes fftplans : 4140. kBytes grid : 6550. kBytes one-center: 405. kBytes wavefun : 27196. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 45.804 User time (sec): 44.832 System time (sec): 0.972 Elapsed time (sec): 23.216 Maximum memory used (kb): 119684. Average memory used (kb): 0. Minor page faults: 31586 Major page faults: 0 Voluntary context switches: 981