vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.03 20:35:12 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] = [ 15.26, 38.25] = [ 65.17,409.70] Ry Optimized for a Real-space Cutoff 0.91 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 15.256 8.730 0.38E-04 0.47E-04 0.37E-06 0 10 15.256 8.910 0.51E-04 0.67E-04 0.53E-06 1 10 15.256 2.513 0.24E-04 0.15E-04 0.59E-07 1 10 15.256 3.341 0.12E-03 0.54E-04 0.22E-06 2 9 15.256 3.683 0.34E-03 0.47E-03 0.28E-05 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 0.0106 (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 = 3.1868561728 C/A-ratio = 1.6231858050 Lattice vectors: A1 = ( 3.1868561728, 0.0000000000, 0.0000000000) A2 = ( -1.5934280864, 2.7598984038, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.1728597021) 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 0.078447 0.045292 0.000000 6.000000 0.156894 0.090583 0.000000 3.000000 0.078447 0.135875 0.000000 6.000000 0.000000 0.000000 0.048329 2.000000 0.078447 0.045292 0.048329 12.000000 0.156894 0.090583 0.048329 6.000000 0.078447 0.135875 0.048329 12.000000 0.000000 0.000000 0.096658 1.000000 0.078447 0.045292 0.096658 6.000000 0.156894 0.090583 0.096658 3.000000 0.078447 0.135875 0.096658 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 = 55296 max r-space proj IRMAX = 3830 max aug-charges IRDMAX= 6147 dimension x,y,z NGX = 32 NGY = 32 NGZ = 54 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 16.69, 16.69, 17.35 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.04, 25.04, 22.50 a.u. I would recommend the setting: dimension x,y,z NGX = 31 NGY = 31 NGZ = 51 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 = 900.0 eV 66.15 Ry 8.13 a.u. 7.80 7.80 12.65*2*pi/ulx,y,z ENINI = 900.0 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= -0.232E-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. = 22.75 153.52 Fermi-wavevector in a.u.,A,eV,Ry = 1.244771 2.352276 21.081608 1.549454 Thomas-Fermi vector in A = 2.379023 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 : 900.00 volume of cell : 45.50 direct lattice vectors reciprocal lattice vectors 3.186856173 0.000000000 0.000000000 0.313788871 0.181166089 0.000000000 -1.593428086 2.759898404 0.000000000 0.000000000 0.362332178 0.000000000 0.000000000 0.000000000 5.172859702 0.000000000 0.000000000 0.193316668 length of vectors 3.186856173 3.186856173 5.172859702 0.362332178 0.362332178 0.193316668 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.016 0.07844722 0.04529152 0.00000000 0.094 0.15689444 0.09058304 0.00000000 0.047 0.07844722 0.13587457 0.00000000 0.094 0.00000000 0.00000000 0.04832917 0.031 0.07844722 0.04529152 0.04832917 0.188 0.15689444 0.09058304 0.04832917 0.094 0.07844722 0.13587457 0.04832917 0.188 0.00000000 0.00000000 0.09665833 0.016 0.07844722 0.04529152 0.09665833 0.094 0.15689444 0.09058304 0.09665833 0.047 0.07844722 0.13587457 0.09665833 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 1.83993233 1.29321493 1.59342799 0.91996608 3.87964478 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 2803 k-point 2 : 0.25000.00000.0000 plane waves: 2782 k-point 3 : 0.50000.00000.0000 plane waves: 2786 k-point 4 : 0.25000.25000.0000 plane waves: 2802 k-point 5 : 0.00000.00000.2500 plane waves: 2791 k-point 6 : 0.25000.00000.2500 plane waves: 2784 k-point 7 : 0.50000.00000.2500 plane waves: 2786 k-point 8 : 0.25000.25000.2500 plane waves: 2797 k-point 9 : 0.00000.00000.5000 plane waves: 2810 k-point 10 : 0.25000.00000.5000 plane waves: 2778 k-point 11 : 0.50000.00000.5000 plane waves: 2800 k-point 12 : 0.25000.25000.5000 plane waves: 2778 maximum and minimum number of plane-waves per node : 2810 2778 maximum number of plane-waves: 2810 maximum index in each direction: IXMAX= 7 IYMAX= 7 IZMAX= 12 IXMIN= -8 IYMIN= -8 IZMIN= -13 NGX is ok and might be reduce to 32 NGY is ok and might be reduce to 32 NGZ is ok and might be reduce to 52 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 69870. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 957. kBytes fftplans : 6220. kBytes grid : 16326. kBytes one-center: 32. kBytes wavefun : 16335. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 15 NGY = 15 NGZ = 25 (NGX = 48 NGY = 48 NGZ = 70) gives a total of 5625 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 3630 Maximum index for augmentation-charges 5828 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.496 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 0.58: real time 0.57 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 42.93: real time 11.22 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 43.58: real time 11.84 eigenvalue-minimisations : 767 total energy-change (2. order) : 0.2503035E+03 (-0.1807427E+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 = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1239.54331847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33489681 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00838179 eigenvalues EBANDS = -516.46574305 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = 250.30348158 eV energy without entropy = 250.31186337 energy(sigma->0) = 250.30767247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 45.91: real time 11.97 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 45.94: real time 11.98 eigenvalue-minimisations : 832 total energy-change (2. order) :-0.2273836E+03 (-0.2242066E+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 = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1239.54331847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33489681 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00197387 eigenvalues EBANDS = -743.85577971 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = 22.91985283 eV energy without entropy = 22.92182670 energy(sigma->0) = 22.92083977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 68.56: real time 17.84 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 68.59: real time 17.85 eigenvalue-minimisations : 1363 total energy-change (2. order) :-0.2374186E+02 (-0.2353009E+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 = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1239.54331847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33489681 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00844614 eigenvalues EBANDS = -767.59116256 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = -0.82200229 eV energy without entropy = -0.81355615 energy(sigma->0) = -0.81777922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 44.42: real time 11.59 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 44.44: real time 11.60 eigenvalue-minimisations : 797 total energy-change (2. order) :-0.1521501E+01 (-0.1511348E+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 = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1239.54331847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33489681 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00932927 eigenvalues EBANDS = -769.11178009 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = -2.34350295 eV energy without entropy = -2.33417368 energy(sigma->0) = -2.33883831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 59.76: real time 15.66 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.46: real time 1.13 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 61.26: real time 16.80 eigenvalue-minimisations : 1115 total energy-change (2. order) :-0.8672599E-01 (-0.8671425E-01) number of electron 19.9999973 magnetization 0.2536131 augmentation part 7.1993067 magnetization 0.0491251 Broyden mixing: rms(total) = 0.14342E+01 rms(broyden)= 0.14342E+01 rms(prec ) = 0.14660E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1239.54331847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33489681 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00928672 eigenvalues EBANDS = -769.19854863 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = -2.43022893 eV energy without entropy = -2.42094222 energy(sigma->0) = -2.42558558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 53.61: real time 14.08 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.31: real time 1.13 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 55.36: real time 15.65 eigenvalue-minimisations : 979 total energy-change (2. order) :-0.5373993E+00 (-0.4156452E-01) number of electron 19.9999973 magnetization 0.2272483 augmentation part 7.1874117 magnetization -0.0236897 Broyden mixing: rms(total) = 0.63191E+00 rms(broyden)= 0.63191E+00 rms(prec ) = 0.65629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7013 0.7013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1228.70493103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.74951429 PAW double counting = 2319.22512844 -2504.15216550 entropy T*S EENTRO = -0.00757347 eigenvalues EBANDS = -772.95155778 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = -2.96762823 eV energy without entropy = -2.96005476 energy(sigma->0) = -2.96384149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 44.54: real time 11.65 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.25: real time 1.14 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 46.24: real time 13.24 eigenvalue-minimisations : 762 total energy-change (2. order) :-0.1809777E+00 (-0.8404486E-02) number of electron 19.9999973 magnetization -0.0373481 augmentation part 7.1952106 magnetization -0.1089456 Broyden mixing: rms(total) = 0.16491E+00 rms(broyden)= 0.16491E+00 rms(prec ) = 0.21230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 1.3412 0.6824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1224.16385598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.47326649 PAW double counting = 2294.81260026 -2482.75524542 entropy T*S EENTRO = -0.00733233 eigenvalues EBANDS = -774.38199576 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = -3.14860591 eV energy without entropy = -3.14127358 energy(sigma->0) = -3.14493974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 46.59: real time 12.20 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.23: real time 1.08 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 48.26: real time 13.74 eigenvalue-minimisations : 804 total energy-change (2. order) : 0.1517210E-02 (-0.3865980E-02) number of electron 19.9999973 magnetization -0.0695045 augmentation part 7.1926052 magnetization -0.0331639 Broyden mixing: rms(total) = 0.62861E-01 rms(broyden)= 0.62860E-01 rms(prec ) = 0.72009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 2.0651 0.7363 0.6374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1215.00330187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13833538 PAW double counting = 2246.87857368 -2440.83619098 entropy T*S EENTRO = -0.00439029 eigenvalues EBANDS = -777.19407144 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = -3.14708870 eV energy without entropy = -3.14269841 energy(sigma->0) = -3.14489355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 54.92: real time 14.32 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.13: real time 1.13 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 56.50: real time 15.90 eigenvalue-minimisations : 971 total energy-change (2. order) :-0.4928511E-02 (-0.2340337E-03) number of electron 19.9999973 magnetization -0.0164047 augmentation part 7.1882559 magnetization 0.0016473 Broyden mixing: rms(total) = 0.12593E-01 rms(broyden)= 0.12591E-01 rms(prec ) = 0.17474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 2.2971 1.0405 0.6696 0.7037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1212.75501434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.05952266 PAW double counting = 2236.51033453 -2431.86662230 entropy T*S EENTRO = -0.00433181 eigenvalues EBANDS = -777.96986278 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = -3.15201721 eV energy without entropy = -3.14768540 energy(sigma->0) = -3.14985131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 48.75: real time 12.79 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.24: real time 1.13 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 50.44: real time 14.36 eigenvalue-minimisations : 845 total energy-change (2. order) :-0.7032943E-03 (-0.1558561E-03) number of electron 19.9999973 magnetization 0.0101567 augmentation part 7.1872446 magnetization 0.0144005 Broyden mixing: rms(total) = 0.46260E-02 rms(broyden)= 0.46259E-02 rms(prec ) = 0.81945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2178 2.3235 1.5038 0.8838 0.7049 0.6728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1212.42074939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.05210998 PAW double counting = 2236.33905477 -2431.81596052 entropy T*S EENTRO = -0.00442009 eigenvalues EBANDS = -778.17671208 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = -3.15272050 eV energy without entropy = -3.14830042 energy(sigma->0) = -3.15051046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 51.66: real time 13.63 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.26: real time 1.13 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 53.36: real time 15.21 eigenvalue-minimisations : 916 total energy-change (2. order) : 0.1569256E-04 (-0.1319902E-04) number of electron 19.9999973 magnetization 0.0042103 augmentation part 7.1865908 magnetization 0.0009166 Broyden mixing: rms(total) = 0.25110E-02 rms(broyden)= 0.25109E-02 rms(prec ) = 0.33871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 2.3329 1.6263 0.9361 0.6525 0.7792 0.7197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.76824481 Ewald energy TEWEN = -1467.76438830 -1/2 Hartree DENC = -1212.20594769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.04884515 PAW double counting = 2236.76620793 -2432.27864313 entropy T*S EENTRO = -0.00442584 eigenvalues EBANDS = -778.35269807 atomic energy EATOM = 3456.87010031 --------------------------------------------------- free energy TOTEN = -3.15270481 eV energy without entropy = -3.14827897 energy(sigma->0) = -3.15049189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 39.14: real time 10.34 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.46: real time 1.08 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 41.05: real time 11.86 eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1906933E-04 (-0.4046084E-05) number of electron 19.9999973 magnetization 0.0000330 augmentation part 7.1862190 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in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 63.76824 63.76824 63.76824 Ewald -490.81654 -490.81653 -486.13235 0.00000 0.00000 0.00000 Hartree 401.98031 401.98031 408.16207 0.00000 0.00000 0.00000 E(xc) -138.27632 -138.27636 -138.25922 -0.00004 0.00000 0.00000 Local 27.68730 27.68727 15.52434 -0.00001 0.00000 0.00000 n-local -342.25203 -342.75330 -342.37178 3.08608 -0.40888 -0.41340 augment 40.34233 40.34234 40.51588 -0.00001 0.00000 0.00000 Kinetic 438.35811 437.24090 438.81763 6.21683 -1.36565 -1.16745 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01785 -0.01785 0.02481 0.00000 0.00000 0.00000 in kB -0.62870 -0.62870 0.87376 0.00000 0.00000 0.00000 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 900.00 volume of cell : 45.50 direct lattice vectors reciprocal lattice vectors 3.186856173 0.000000000 0.000000000 0.313788871 0.181166089 0.000000000 -1.593428086 2.759898404 0.000000000 0.000000000 0.362332178 0.000000000 0.000000000 0.000000000 5.172859702 0.000000000 0.000000000 0.193316668 length of vectors 3.186856173 3.186856173 5.172859702 0.362332178 0.362332178 0.193316668 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.494E-05 -.151E-03 0.107E-10 -.173E-05 -.210E-05 -.181E-13 -.139E-16 0.260E-17 0.000E+00 0.993E-08 0.216E-07 -.191E-12 0.254E-03 0.151E-03 -.189E-10 0.173E-05 0.210E-05 0.181E-13 0.104E-16 -.260E-17 0.000E+00 -.326E-07 -.216E-07 0.413E-12 ----------------------------------------------------------------------------------------------- 0.259E-03 -.104E-10 -.816E-11 -.563E-14 -.101E-13 0.000E+00 -.347E-17 0.000E+00 0.000E+00 -.227E-07 -.307E-11 0.222E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.83993 1.29321 0.000000 0.000000 0.000000 1.59343 0.91997 3.87964 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000259 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3.152733 eV energy without entropy= -3.148305 energy(sigma->0) = -3.150519 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.62: real time 0.62 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 708.72: real time 196.58 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 69870. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 957. kBytes fftplans : 6220. kBytes grid : 16326. kBytes one-center: 32. kBytes wavefun : 16335. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 714.349 User time (sec): 684.383 System time (sec): 29.966 Elapsed time (sec): 198.856 Maximum memory used (kb): 106268. Average memory used (kb): 0. Minor page faults: 3604727 Major page faults: 0 Voluntary context switches: 4503