vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.03 20:11:58 running on 1 nodes distr: one band on 1 nodes, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Mg_sv 12Apr2007 POTCAR: PAW_PBE Mg_sv 12Apr2007 VRHFIN =Mg: p6s2 LEXCH = PE EATOM = 1728.4457 eV, 127.0372 Ry TITEL = PAW_PBE Mg_sv 12Apr2007 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 24.305; ZVAL = 10.000 mass and valenz RCORE = 1.700 outmost cutoff radius RWIGS = 1.800; RWIGS = 0.953 wigner-seitz radius (au A) ENMAX = 495.223; ENMIN = 371.417 eV RCLOC = 1.506 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 980.156 RMAX = 1.743 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.781 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 5 entries n l j E occ. 1 0 0.50 -1259.6230 2.0000 2 0 0.50 -79.8442 2.0000 3 0 0.50 -4.7055 2.0000 2 1 1.50 -46.6121 6.0000 3 2 1.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -79.8442259 23 1.200 0 -4.7054661 23 1.700 1 -46.6121068 23 1.500 1 6.8029130 23 1.500 2 -1.3605826 23 1.700 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 non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore set LREAL=.FALSE. in the INCAR file | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 22.11 optimisation between [QCUT,QGAM] = [ 13.49, 33.83] = [ 50.94,320.45] Ry Optimized for a Real-space Cutoff 0.97 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.487 8.730 0.15E-04 0.12E-04 0.30E-07 0 10 13.487 8.910 0.19E-04 0.18E-04 0.45E-07 1 9 13.487 2.513 0.45E-05 0.19E-04 0.75E-07 1 9 13.487 3.341 0.14E-04 0.79E-04 0.24E-06 2 9 13.487 3.683 0.32E-03 0.71E-04 0.28E-06 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 0.0468 (will be added to EATOM!!) POSCAR: Mg positions in direct lattice velocities in cartesian coordinates 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 0.333 0.667 0.250- 2 0.667 0.333 0.750- LATTYP: Found a hexagonal cell. ALAT = 3.1674719059 C/A-ratio = 1.6240718583 Lattice vectors: A1 = ( 3.1674719060, 0.0000000000, 0.0000000000) A2 = ( -1.5837359530, 2.7431111363, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.1442019843) Subroutine PRICEL returns: Original cell was already a primitive cell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a hexagonal supercell. Subroutine GETGRP returns: Found 24 space group operations (whereof 12 operations were pure point group operations) out of a pool of 24 trial point group operations. The static configuration has the point symmetry D_3d. The point group associated with its full space group is D_6h. Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 24 space group operations (whereof 12 operations were pure point group operations) out of a pool of 24 trial space group operations (whereof 12 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry D_3d. The point group associated with its full space group is D_6h. Analysis of magnetic symmetry: Subroutine MAGSYM returns: Found 24 space group operations (whereof 12 operations were pure point group operations) out of a pool of 24 trial space group operations (whereof 12 operations were pure point group operations) and found also 1 'primitive' translations The magnetic configuration has the point symmetry D_3d. The point group associated with its full space group is D_6h. KPOINTS: Automatic mesh Automatic generation of k-mesh. Subroutine IBZKPT returns following result: =========================================== Found 12 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.250000 0.000000 0.000000 6.000000 0.500000 0.000000 0.000000 3.000000 0.250000 0.250000 0.000000 6.000000 0.000000 0.000000 0.250000 2.000000 0.250000 0.000000 0.250000 12.000000 0.500000 0.000000 0.250000 6.000000 0.250000 0.250000 0.250000 12.000000 0.000000 0.000000 0.500000 1.000000 0.250000 0.000000 0.500000 6.000000 0.500000 0.000000 0.500000 3.000000 0.250000 0.250000 0.500000 6.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.078927 0.045569 0.000000 6.000000 0.157855 0.091137 0.000000 3.000000 0.078927 0.136706 0.000000 6.000000 0.000000 0.000000 0.048598 2.000000 0.078927 0.045569 0.048598 12.000000 0.157855 0.091137 0.048598 6.000000 0.078927 0.136706 0.048598 12.000000 0.000000 0.000000 0.097197 1.000000 0.078927 0.045569 0.097197 6.000000 0.157855 0.091137 0.097197 3.000000 0.078927 0.136706 0.097197 6.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 12 k-points in BZ NKDIM = 12 number of bands NBANDS= 15 number of dos NEDOS = 301 number of ions NIONS = 2 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 37632 max r-space proj IRMAX = 3247 max aug-charges IRDMAX= 6253 dimension x,y,z NGX = 28 NGY = 28 NGZ = 48 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 70 support grid NGXF= 48 NGYF= 48 NGZF= 70 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 14.70, 14.70, 15.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.19, 25.19, 22.62 a.u. I would recommend the setting: dimension x,y,z NGX = 27 NGY = 27 NGZ = 44 SYSTEM = Untitled (VASP) POSCAR = Mg Startparameter for this run: NWRITE = 2 write-flag & timer PREC = high 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 = 2 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 = 700.0 eV 51.45 Ry 7.17 a.u. 6.83 6.83 11.10*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 980.2 eV augmentation charge cutoff NELM = 60; 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= 0 Vosko Wilk Nusair interpolation ROPT = -0.00040 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 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 =****** mass= -0.229E-27a.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 = 24.30 Ionic Valenz ZVAL = 10.00 Atomic Wigner-Seitz radii RWIGS = -1.00 virtual crystal weights VCA = 1.00 NELECT = 20.0000 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 = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 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 = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.17E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 22.35 150.81 Fermi-wavevector in a.u.,A,eV,Ry = 1.252161 2.366241 21.332665 1.567907 Thomas-Fermi vector in A = 2.386074 Write flags LWAVE = T write WAVECAR LCHARG = T 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 = 8 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run 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 5 real space projection scheme for non local part calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.10 -------------------------------------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 44.70 direct lattice vectors reciprocal lattice vectors 3.167471906 0.000000000 0.000000000 0.315709193 0.182274788 0.000000000 -1.583735953 2.743111136 0.000000000 0.000000000 0.364549575 0.000000000 0.000000000 0.000000000 5.144201984 0.000000000 0.000000000 0.194393611 length of vectors 3.167471906 3.167471906 5.144201984 0.364549575 0.364549575 0.194393611 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.016 0.07892730 0.04556870 0.00000000 0.094 0.15785460 0.09113739 0.00000000 0.047 0.07892730 0.13670609 0.00000000 0.094 0.00000000 0.00000000 0.04859840 0.031 0.07892730 0.04556870 0.04859840 0.188 0.15785460 0.09113739 0.04859840 0.094 0.07892730 0.13670609 0.04859840 0.188 0.00000000 0.00000000 0.09719681 0.016 0.07892730 0.04556870 0.09719681 0.094 0.15785460 0.09113739 0.09719681 0.047 0.07892730 0.13670609 0.09719681 0.094 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.016 0.25000000 0.00000000 0.00000000 0.094 0.50000000 0.00000000 0.00000000 0.047 0.25000000 0.25000000 0.00000000 0.094 0.00000000 0.00000000 0.25000000 0.031 0.25000000 0.00000000 0.25000000 0.188 0.50000000 0.00000000 0.25000000 0.094 0.25000000 0.25000000 0.25000000 0.188 0.00000000 0.00000000 0.50000000 0.016 0.25000000 0.00000000 0.50000000 0.094 0.50000000 0.00000000 0.50000000 0.047 0.25000000 0.25000000 0.50000000 0.094 position of ions in fractional coordinates (direct lattice) 0.33333334 0.66666669 0.25000000 0.66666663 0.33333331 0.75000000 position of ions in cartesian coordinates (Angst): 0.00000000 1.82874081 1.28605050 1.58373586 0.91437032 3.85815149 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 1835 k-point 2 : 0.25000.00000.0000 plane waves: 1876 k-point 3 : 0.50000.00000.0000 plane waves: 1898 k-point 4 : 0.25000.25000.0000 plane waves: 1875 k-point 5 : 0.00000.00000.2500 plane waves: 1882 k-point 6 : 0.25000.00000.2500 plane waves: 1883 k-point 7 : 0.50000.00000.2500 plane waves: 1880 k-point 8 : 0.25000.25000.2500 plane waves: 1885 k-point 9 : 0.00000.00000.5000 plane waves: 1894 k-point 10 : 0.25000.00000.5000 plane waves: 1886 k-point 11 : 0.50000.00000.5000 plane waves: 1884 k-point 12 : 0.25000.25000.5000 plane waves: 1876 maximum and minimum number of plane-waves per node : 1898 1835 maximum number of plane-waves: 1898 maximum index in each direction: IXMAX= 6 IYMAX= 6 IZMAX= 11 IXMIN= -7 IYMIN= -7 IZMIN= -11 NGX is ok and might be reduce to 28 NGY is ok and might be reduce to 28 NGZ is ok and might be reduce to 46 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 62757. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 810. kBytes fftplans : 5928. kBytes grid : 14905. kBytes one-center: 32. kBytes wavefun : 11082. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 13 NGY = 13 NGZ = 23 (NGX = 48 NGY = 48 NGZ = 70) gives a total of 3887 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 20.0000000 magnetization 2.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 3072 Maximum index for augmentation-charges 5912 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.499 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 4 FEWALD: cpu time 0.00: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.73: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 27.53: real time 7.06 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 28.30: real time 7.50 eigenvalue-minimisations : 808 total energy-change (2. order) : 0.2224922E+03 (-0.1653491E+04) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.91073616 Ewald energy TEWEN = -1476.47984621 -1/2 Hartree DENC = -1233.95147803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.38653758 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00230740 eigenvalues EBANDS = -542.28118704 atomic energy EATOM = 3456.79770849 --------------------------------------------------- free energy TOTEN = 222.49223480 eV energy without entropy = 222.49454220 energy(sigma->0) = 222.49338850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 28.30: real time 7.26 DOS: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 28.34: real time 7.27 eigenvalue-minimisations : 839 total energy-change (2. order) :-0.2002865E+03 (-0.1978962E+03) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.91073616 Ewald energy TEWEN = -1476.47984621 -1/2 Hartree DENC = -1233.95147803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.38653758 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00442404 eigenvalues EBANDS = -742.56554838 atomic energy EATOM = 3456.79770849 --------------------------------------------------- free energy TOTEN = 22.20575682 eV energy without entropy = 22.21018086 energy(sigma->0) = 22.20796884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 41.45: real time 10.64 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 41.46: real time 10.65 eigenvalue-minimisations : 1356 total energy-change (2. order) :-0.2317447E+02 (-0.2295839E+02) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.91073616 Ewald energy TEWEN = -1476.47984621 -1/2 Hartree DENC = -1233.95147803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.38653758 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00352586 eigenvalues EBANDS = -765.74091712 atomic energy EATOM = 3456.79770849 --------------------------------------------------- free energy TOTEN = -0.96871374 eV energy without entropy = -0.96518789 energy(sigma->0) = -0.96695081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 26.87: real time 6.88 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 26.91: real time 6.88 eigenvalue-minimisations : 790 total energy-change (2. order) :-0.1399842E+01 (-0.1392322E+01) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.91073616 Ewald energy TEWEN = -1476.47984621 -1/2 Hartree DENC = -1233.95147803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.38653758 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00956751 eigenvalues EBANDS = -767.13471746 atomic energy EATOM = 3456.79770849 --------------------------------------------------- free energy TOTEN = -2.36855573 eV energy without entropy = -2.35898822 energy(sigma->0) = -2.36377198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 34.69: real time 8.88 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.88: real time 0.46 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 35.59: real time 9.35 eigenvalue-minimisations : 1094 total energy-change (2. order) :-0.6591947E-01 (-0.6590945E-01) number of electron 19.9999937 magnetization 0.2392906 augmentation part 7.2046761 magnetization 0.0419294 Broyden mixing: rms(total) = 0.14313E+01 rms(broyden)= 0.14311E+01 rms(prec ) = 0.14625E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.91073616 Ewald energy TEWEN = -1476.47984621 -1/2 Hartree DENC = -1233.95147803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.38653758 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00950978 eigenvalues EBANDS = -767.20069466 atomic energy EATOM = 3456.79770849 --------------------------------------------------- free energy TOTEN = -2.43447520 eV energy without entropy = -2.42496543 energy(sigma->0) = -2.42972031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 31.97: real time 8.19 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.61: real time 0.46 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 33.02: real time 9.09 eigenvalue-minimisations : 979 total energy-change (2. order) :-0.5434726E+00 (-0.4125859E-01) number of electron 19.9999937 magnetization 0.2203070 augmentation part 7.1943136 magnetization -0.0274466 Broyden mixing: rms(total) = 0.63026E+00 rms(broyden)= 0.63025E+00 rms(prec ) = 0.65456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7010 0.7010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.91073616 Ewald energy TEWEN = -1476.47984621 -1/2 Hartree DENC = -1223.13742761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.79346379 PAW double counting = 2319.30516877 -2504.25386012 entropy T*S EENTRO = -0.00809448 eigenvalues EBANDS = -770.90579662 atomic energy EATOM = 3456.79770849 --------------------------------------------------- free energy TOTEN = -2.97794783 eV energy without entropy = -2.96985335 energy(sigma->0) = -2.97390059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 26.28: real time 6.74 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.47: real time 0.46 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 27.20: real time 7.65 eigenvalue-minimisations : 762 total energy-change (2. order) :-0.1819148E+00 (-0.8332989E-02) number of electron 19.9999937 magnetization -0.0533555 augmentation part 7.2024248 magnetization -0.1119477 Broyden mixing: rms(total) = 0.16135E+00 rms(broyden)= 0.16133E+00 rms(prec ) = 0.20962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0008 1.3201 0.6815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.91073616 Ewald energy TEWEN = -1476.47984621 -1/2 Hartree DENC = -1218.59322207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.51779301 PAW double counting = 2294.86272521 -2482.84009939 entropy T*S EENTRO = -0.00684394 eigenvalues EBANDS = -772.32881384 atomic energy EATOM = 3456.79770849 --------------------------------------------------- free energy TOTEN = -3.15986259 eV energy without entropy = -3.15301865 energy(sigma->0) = -3.15644062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 27.31: real time 6.98 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.82: real time 0.46 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 28.58: real time 7.89 eigenvalue-minimisations : 797 total energy-change (2. order) : 0.2132924E-02 (-0.3949227E-02) number of electron 19.9999937 magnetization -0.0763173 augmentation part 7.2002354 magnetization -0.0372474 Broyden mixing: rms(total) = 0.64590E-01 rms(broyden)= 0.64588E-01 rms(prec ) = 0.73598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 2.0396 0.7329 0.6327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.91073616 Ewald energy TEWEN = -1476.47984621 -1/2 Hartree DENC = -1209.43124520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.18285447 PAW double counting = 2246.98895441 -2440.99133010 entropy T*S EENTRO = -0.00442169 eigenvalues EBANDS = -775.13114000 atomic energy EATOM = 3456.79770849 --------------------------------------------------- free energy TOTEN = -3.15772967 eV energy without entropy = -3.15330799 energy(sigma->0) = -3.15551883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 28.99: real time 7.44 DOS: cpu time 0.02: real time 0.00 CHARGE: cpu time 0.97: real time 0.46 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 30.41: real time 8.35 eigenvalue-minimisations : 868 total energy-change (2. order) :-0.6569265E-02 (-0.2943885E-03) number of electron 19.9999937 magnetization -0.0169214 augmentation part 7.1964877 magnetization 0.0031173 Broyden mixing: rms(total) = 0.13277E-01 rms(broyden)= 0.13267E-01 rms(prec ) = 0.17595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 2.3005 1.0508 0.6688 0.7021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.91073616 Ewald energy TEWEN = -1476.47984621 -1/2 Hartree DENC = -1207.12183226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.10185795 PAW double counting = 2236.33757100 -2431.77707778 entropy T*S EENTRO = -0.00430740 eigenvalues EBANDS = -775.92910889 atomic energy EATOM = 3456.79770849 --------------------------------------------------- free energy TOTEN = -3.16429894 eV energy without entropy = -3.15999154 energy(sigma->0) = -3.16214524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 29.67: real time 7.61 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.64: real time 0.46 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 30.75: real time 8.51 eigenvalue-minimisations : 892 total energy-change (2. order) :-0.8689328E-03 (-0.1785249E-03) number of electron 19.9999937 magnetization 0.0089715 augmentation part 7.1952376 magnetization 0.0132683 Broyden mixing: rms(total) = 0.44971E-02 rms(broyden)= 0.44952E-02 rms(prec ) = 0.76546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2148 2.3364 1.4959 0.8687 0.7019 0.6710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.91073616 Ewald energy TEWEN = -1476.47984621 -1/2 Hartree DENC = -1206.74476253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.09248351 PAW double counting = 2236.00890401 -2431.58841204 entropy T*S EENTRO = -0.00444848 eigenvalues EBANDS = -776.15753077 atomic energy EATOM = 3456.79770849 --------------------------------------------------- free energy TOTEN = -3.16516787 eV energy without entropy = -3.16071939 energy(sigma->0) = -3.16294363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.40: 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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.73: real time 0.46 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 7.80: real time 1.98 STRESS: cpu time 23.08: real time 5.88 FORHAR: cpu time 0.04: real time 0.04 MIXING: cpu time 0.01: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.91074 64.91074 64.91074 Ewald -493.62025 -493.62024 -489.24039 0.00000 0.00000 0.00000 Hartree 400.17504 400.17504 406.13208 0.00000 0.00000 0.00000 E(xc) -138.30876 -138.30881 -138.29221 -0.00004 0.00000 0.00000 Local 31.17593 31.17589 19.53885 -0.00001 0.00000 0.00000 n-local -341.92231 -342.42717 -342.05180 3.14365 -0.41674 -0.42122 augment 40.32839 40.32840 40.50517 0.00000 0.00000 0.00000 Kinetic 438.04477 436.93173 438.50148 6.26211 -1.39084 -1.18436 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.02544 -0.02544 0.00390 0.00000 0.00000 0.00000 in kB -0.91192 -0.91192 0.13989 0.00000 0.00000 0.00000 external pressure = -0.56 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 44.70 direct lattice vectors reciprocal lattice vectors 3.167471906 0.000000000 0.000000000 0.315709193 0.182274788 0.000000000 -1.583735953 2.743111136 0.000000000 0.000000000 0.364549575 0.000000000 0.000000000 0.000000000 5.144201984 0.000000000 0.000000000 0.194393611 length of vectors 3.167471906 3.167471906 5.144201984 0.364549575 0.364549575 0.194393611 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.491E-05 -.150E-03 0.110E-10 -.174E-05 -.212E-05 -.215E-13 -.694E-17 0.867E-18 0.000E+00 -.180E-07 0.377E-06 -.513E-12 0.252E-03 0.150E-03 -.194E-10 0.174E-05 0.212E-05 0.215E-13 0.867E-17 -.867E-18 0.000E+00 -.549E-06 -.377E-06 0.694E-12 ----------------------------------------------------------------------------------------------- 0.257E-03 -.102E-10 -.844E-11 0.471E-14 0.123E-14 0.000E+00 0.173E-17 0.000E+00 0.000E+00 -.567E-06 0.563E-11 0.181E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.82874 1.28605 0.000000 0.000000 0.000000 1.58374 0.91437 3.85815 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000256 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3.165176 eV energy without entropy= -3.160722 energy(sigma->0) = -3.162949 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.43: real time 0.43 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 397.97: real time 107.42 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 62757. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 810. kBytes fftplans : 5928. kBytes grid : 14905. kBytes one-center: 32. kBytes wavefun : 11082. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 401.561 User time (sec): 382.796 System time (sec): 18.765 Elapsed time (sec): 109.107 Maximum memory used (kb): 82744. Average memory used (kb): 0. Minor page faults: 2392347 Major page faults: 0 Voluntary context switches: 2490