vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.03 20:38:04 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] = [ 11.28, 28.52] = [ 35.61,227.80] Ry Optimized for a Real-space Cutoff 1.02 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 11.276 8.730 0.22E-04 0.28E-04 0.18E-07 0 9 11.276 8.910 0.31E-04 0.40E-04 0.29E-07 1 8 11.276 2.513 0.12E-04 0.20E-04 0.44E-07 1 8 11.276 3.341 0.12E-04 0.86E-04 0.15E-06 2 8 11.276 3.683 0.15E-03 0.75E-04 0.42E-07 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 0.1108 (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 = 3.0895421360 C/A-ratio = 1.6278494833 Lattice vectors: A1 = ( 3.0895421361, 0.0000000000, 0.0000000000) A2 = ( -1.5447710680, 2.6756219758, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.0293095697) 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 0.080918 0.046718 0.000000 6.000000 0.161836 0.093436 0.000000 3.000000 0.080918 0.140154 0.000000 6.000000 0.000000 0.000000 0.049709 2.000000 0.080918 0.046718 0.049709 12.000000 0.161836 0.093436 0.049709 6.000000 0.080918 0.140154 0.049709 12.000000 0.000000 0.000000 0.099417 1.000000 0.080918 0.046718 0.099417 6.000000 0.161836 0.093436 0.099417 3.000000 0.080918 0.140154 0.099417 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 = 23040 max r-space proj IRMAX = 2495 max aug-charges IRDMAX= 5183 dimension x,y,z NGX = 24 NGY = 24 NGZ = 40 dimension x,y,z NGXF= 42 NGYF= 42 NGZF= 70 support grid NGXF= 42 NGYF= 42 NGZF= 70 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 12.91, 12.91, 13.22 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.60, 22.60, 23.14 a.u. I would recommend the setting: dimension x,y,z NGX = 23 NGY = 23 NGZ = 37 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 = 500.0 eV 36.75 Ry 6.06 a.u. 5.63 5.63 9.17*2*pi/ulx,y,z ENINI = 500.0 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= -0.218E-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. = 20.79 140.28 Fermi-wavevector in a.u.,A,eV,Ry = 1.282751 2.424048 22.387714 1.645451 Thomas-Fermi vector in A = 2.415044 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 : 500.00 volume of cell : 41.57 direct lattice vectors reciprocal lattice vectors 3.089542136 0.000000000 0.000000000 0.323672556 0.186872437 0.000000000 -1.544771068 2.675621976 0.000000000 0.000000000 0.373744875 0.000000000 0.000000000 0.000000000 5.029309570 0.000000000 0.000000000 0.198834450 length of vectors 3.089542136 3.089542136 5.029309570 0.373744875 0.373744875 0.198834450 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.016 0.08091814 0.04671811 0.00000000 0.094 0.16183628 0.09343622 0.00000000 0.047 0.08091814 0.14015433 0.00000000 0.094 0.00000000 0.00000000 0.04970861 0.031 0.08091814 0.04671811 0.04970861 0.188 0.16183628 0.09343622 0.04970861 0.094 0.08091814 0.14015433 0.04970861 0.188 0.00000000 0.00000000 0.09941722 0.016 0.08091814 0.04671811 0.09941722 0.094 0.16183628 0.09343622 0.09941722 0.047 0.08091814 0.14015433 0.09941722 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 1.78374804 1.25732739 1.54477098 0.89187394 3.77198218 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 1087 k-point 2 : 0.25000.00000.0000 plane waves: 1058 k-point 3 : 0.50000.00000.0000 plane waves: 1052 k-point 4 : 0.25000.25000.0000 plane waves: 1042 k-point 5 : 0.00000.00000.2500 plane waves: 1044 k-point 6 : 0.25000.00000.2500 plane waves: 1057 k-point 7 : 0.50000.00000.2500 plane waves: 1062 k-point 8 : 0.25000.25000.2500 plane waves: 1049 k-point 9 : 0.00000.00000.5000 plane waves: 1050 k-point 10 : 0.25000.00000.5000 plane waves: 1064 k-point 11 : 0.50000.00000.5000 plane waves: 1052 k-point 12 : 0.25000.25000.5000 plane waves: 1050 maximum and minimum number of plane-waves per node : 1087 1042 maximum number of plane-waves: 1087 maximum index in each direction: IXMAX= 5 IYMAX= 5 IZMAX= 9 IXMIN= -6 IYMIN= -5 IZMIN= -9 NGX is ok and might be reduce to 24 NGY is ok and might be reduce to 22 NGZ is ok and might be reduce to 38 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 52462. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 623. kBytes fftplans : 4448. kBytes grid : 10949. kBytes one-center: 32. kBytes wavefun : 6410. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 11 NGY = 11 NGZ = 19 (NGX = 42 NGY = 42 NGZ = 70) gives a total of 2299 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 2363 Maximum index for augmentation-charges 4868 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.512 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 4 FEWALD: cpu time 0.01: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 16.95: real time 4.31 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 17.29: real time 4.66 eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1868488E+03 (-0.1493855E+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 = 69.78522393 Ewald energy TEWEN = -1512.55616236 -1/2 Hartree DENC = -1211.04835490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.60619977 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00260151 eigenvalues EBANDS = -569.71740589 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 186.84876660 eV energy without entropy = 186.85136811 energy(sigma->0) = 186.85006735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 16.52: real time 4.20 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 16.54: real time 4.21 eigenvalue-minimisations : 860 total energy-change (2. order) :-0.1648228E+03 (-0.1627989E+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 = 69.78522393 Ewald energy TEWEN = -1512.55616236 -1/2 Hartree DENC = -1211.04835490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.60619977 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00648965 eigenvalues EBANDS = -734.53634971 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 22.02593465 eV energy without entropy = 22.03242430 energy(sigma->0) = 22.02917947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 24.71: real time 6.29 DOS: cpu time 0.02: real time 0.00 -------------------------------------------- LOOP: cpu time 24.75: real time 6.29 eigenvalue-minimisations : 1405 total energy-change (2. order) :-0.2358427E+02 (-0.2334799E+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 = 69.78522393 Ewald energy TEWEN = -1512.55616236 -1/2 Hartree DENC = -1211.04835490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.60619977 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00865603 eigenvalues EBANDS = -758.11845055 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -1.55833258 eV energy without entropy = -1.54967655 energy(sigma->0) = -1.55400457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 14.95: real time 3.78 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 14.97: real time 3.79 eigenvalue-minimisations : 748 total energy-change (2. order) :-0.8115062E+00 (-0.8112654E+00) 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 = 69.78522393 Ewald energy TEWEN = -1512.55616236 -1/2 Hartree DENC = -1211.04835490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.60619977 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00931792 eigenvalues EBANDS = -758.92929485 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.36983877 eV energy without entropy = -2.36052085 energy(sigma->0) = -2.36517981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 21.00: real time 5.31 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.71: real time 0.27 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 21.75: real time 5.59 eigenvalue-minimisations : 1150 total energy-change (2. order) :-0.1769093E-01 (-0.1769080E-01) number of electron 19.9999936 magnetization 0.1848343 augmentation part 7.2097410 magnetization 0.0107253 Broyden mixing: rms(total) = 0.14354E+01 rms(broyden)= 0.14336E+01 rms(prec ) = 0.14666E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.78522393 Ewald energy TEWEN = -1512.55616236 -1/2 Hartree DENC = -1211.04835490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.60619977 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00932480 eigenvalues EBANDS = -758.94697891 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.38752970 eV energy without entropy = -2.37820490 energy(sigma->0) = -2.38286730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 18.27: real time 4.65 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.51: real time 0.27 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 19.13: real time 5.27 eigenvalue-minimisations : 972 total energy-change (2. order) :-0.5235461E+00 (-0.4122684E-01) number of electron 19.9999937 magnetization 0.1912416 augmentation part 7.1988067 magnetization -0.0422110 Broyden mixing: rms(total) = 0.63391E+00 rms(broyden)= 0.63378E+00 rms(prec ) = 0.65922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7003 0.7003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.78522393 Ewald energy TEWEN = -1512.55616236 -1/2 Hartree DENC = -1200.20930164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.99059034 PAW double counting = 2321.04317559 -2506.03830906 entropy T*S EENTRO = -0.00891446 eigenvalues EBANDS = -762.58717444 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -2.91107581 eV energy without entropy = -2.90216135 energy(sigma->0) = -2.90661858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 14.44: real time 3.69 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.46: real time 0.27 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 15.25: real time 4.42 eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1940981E+00 (-0.8571769E-02) number of electron 19.9999936 magnetization -0.0819409 augmentation part 7.2035241 magnetization -0.1119800 Broyden mixing: rms(total) = 0.16300E+00 rms(broyden)= 0.16286E+00 rms(prec ) = 0.21229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9968 1.3140 0.6796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.78522393 Ewald energy TEWEN = -1512.55616236 -1/2 Hartree DENC = -1195.66575355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.72002182 PAW double counting = 2297.34020220 -2485.38534612 entropy T*S EENTRO = -0.00487345 eigenvalues EBANDS = -764.00828272 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.10517394 eV energy without entropy = -3.10030049 energy(sigma->0) = -3.10273721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 15.92: real time 4.06 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.83: real time 0.27 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 17.11: real time 4.68 eigenvalue-minimisations : 817 total energy-change (2. order) : 0.4837656E-02 (-0.4089703E-02) number of electron 19.9999936 magnetization -0.0794581 augmentation part 7.1988461 magnetization -0.0399133 Broyden mixing: rms(total) = 0.69484E-01 rms(broyden)= 0.69471E-01 rms(prec ) = 0.77282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 1.9938 0.7249 0.6188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.78522393 Ewald energy TEWEN = -1512.55616236 -1/2 Hartree DENC = -1186.64983061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.39212905 PAW double counting = 2251.66491320 -2445.67877656 entropy T*S EENTRO = -0.00417011 eigenvalues EBANDS = -766.72345913 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.10033628 eV energy without entropy = -3.09616617 energy(sigma->0) = -3.09825123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 17.08: real time 4.35 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.34: real time 0.27 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 17.77: real time 4.97 eigenvalue-minimisations : 893 total energy-change (2. order) :-0.1156877E-01 (-0.5107750E-03) number of electron 19.9999937 magnetization -0.0146443 augmentation part 7.1951360 magnetization 0.0059743 Broyden mixing: rms(total) = 0.14446E-01 rms(broyden)= 0.14405E-01 rms(prec ) = 0.17966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1771 2.2769 1.0695 0.6624 0.6997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.78522393 Ewald energy TEWEN = -1512.55616236 -1/2 Hartree DENC = -1184.51397466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.31932704 PAW double counting = 2242.11263204 -2437.47999426 entropy T*S EENTRO = -0.00416885 eigenvalues EBANDS = -767.44458423 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.11190505 eV energy without entropy = -3.10773619 energy(sigma->0) = -3.10982062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.31: real time 0.31 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 15.87: real time 4.03 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.79: real time 0.27 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 17.01: real time 4.65 eigenvalue-minimisations : 811 total energy-change (2. order) :-0.1008464E-02 (-0.2233520E-03) number of electron 19.9999937 magnetization 0.0059356 augmentation part 7.1939278 magnetization 0.0101397 Broyden mixing: rms(total) = 0.40834E-02 rms(broyden)= 0.40642E-02 rms(prec ) = 0.67045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 2.3408 1.4329 0.8349 0.6951 0.6686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.78522393 Ewald energy TEWEN = -1512.55616236 -1/2 Hartree DENC = -1184.10093433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.30916636 PAW double counting = 2241.52122176 -2437.07971686 entropy T*S EENTRO = -0.00433105 eigenvalues EBANDS = -767.65717727 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -3.11291351 eV energy without entropy = -3.10858246 energy(sigma->0) = -3.11074798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.31: 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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 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.72: real time 0.27 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 4.59: real time 1.17 STRESS: cpu time 13.68: real time 3.44 FORHAR: cpu time 0.13: real time 0.03 MIXING: cpu time 0.02: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 69.78522 69.78522 69.78522 Ewald -505.19599 -505.19598 -502.16525 0.00000 0.00000 0.00000 Hartree 392.96178 392.96178 397.94823 0.00000 0.00000 0.00000 E(xc) -138.51771 -138.51780 -138.50156 -0.00008 0.00000 0.00000 Local 44.99083 44.99084 35.65363 0.00003 0.00000 0.00000 n-local -342.84738 -343.35319 -342.98290 3.33577 -0.47101 -0.47197 augment 40.32146 40.32142 40.48807 -0.00005 0.00000 0.00001 Kinetic 439.26906 438.19026 439.74266 6.41707 -1.50172 -1.25663 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.02508 -0.02508 -0.03189 0.00000 0.00000 0.00000 in kB -0.96657 -0.96657 -1.22880 0.00000 0.00000 0.00000 external pressure = -1.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 41.57 direct lattice vectors reciprocal lattice vectors 3.089542136 0.000000000 0.000000000 0.323672556 0.186872437 0.000000000 -1.544771068 2.675621976 0.000000000 0.000000000 0.373744875 0.000000000 0.000000000 0.000000000 5.029309570 0.000000000 0.000000000 0.198834450 length of vectors 3.089542136 3.089542136 5.029309570 0.373744875 0.373744875 0.198834450 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.481E-05 -.146E-03 0.123E-10 -.181E-05 -.220E-05 -.198E-13 -.347E-17 0.694E-17 -.108E-18 0.856E-07 0.398E-06 -.565E-12 0.245E-03 0.146E-03 -.231E-10 0.181E-05 0.220E-05 0.198E-13 0.347E-17 -.694E-17 -.108E-18 -.787E-06 -.398E-06 0.444E-12 ----------------------------------------------------------------------------------------------- 0.250E-03 -.296E-10 -.109E-10 0.492E-14 -.748E-14 0.000E+00 0.000E+00 0.000E+00 -.217E-18 -.702E-06 -.496E-10 -.122E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.78375 1.25733 0.000000 0.000000 0.000000 1.54477 0.89187 3.77198 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000249 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3.112940 eV energy without entropy= -3.108597 energy(sigma->0) = -3.110768 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.35: real time 0.34 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 232.68: real time 62.77 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 52462. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 623. kBytes fftplans : 4448. kBytes grid : 10949. kBytes one-center: 32. kBytes wavefun : 6410. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 234.971 User time (sec): 223.602 System time (sec): 11.369 Elapsed time (sec): 63.986 Maximum memory used (kb): 55224. Average memory used (kb): 0. Minor page faults: 1574926 Major page faults: 0 Voluntary context switches: 1580