vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.03 21:22:56 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] = [ 16.14, 40.46] = [ 72.95,458.43] Ry Optimized for a Real-space Cutoff 0.94 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 11 16.140 8.730 0.25E-04 0.17E-05 0.47E-06 0 11 16.140 8.910 0.33E-04 0.23E-05 0.67E-06 1 11 16.140 2.513 0.37E-05 0.50E-05 0.13E-06 1 11 16.140 3.341 0.11E-04 0.23E-04 0.46E-06 2 10 16.140 3.683 0.26E-03 0.63E-04 0.37E-06 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 0.0076 (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 = 3.1873526431 C/A-ratio = 1.6245498394 Lattice vectors: A1 = ( 3.1873526432, 0.0000000000, 0.0000000000) A2 = ( -1.5936763216, 2.7603283597, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.1780132245) 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 0.078435 0.045284 0.000000 6.000000 0.156870 0.090569 0.000000 3.000000 0.078435 0.135853 0.000000 6.000000 0.000000 0.000000 0.048281 2.000000 0.078435 0.045284 0.048281 12.000000 0.156870 0.090569 0.048281 6.000000 0.078435 0.135853 0.048281 12.000000 0.000000 0.000000 0.096562 1.000000 0.078435 0.045284 0.096562 6.000000 0.156870 0.090569 0.096562 3.000000 0.078435 0.135853 0.096562 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 = 69984 max r-space proj IRMAX = 5372 max aug-charges IRDMAX= 6139 dimension x,y,z NGX = 36 NGY = 36 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 18.78, 18.78, 17.34 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.04, 25.04, 22.47 a.u. I would recommend the setting: dimension x,y,z NGX = 33 NGY = 33 NGZ = 53 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 = 1000.0 eV 73.50 Ry 8.57 a.u. 8.22 8.22 13.35*2*pi/ulx,y,z ENINI = 1000.0 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. = 22.78 153.72 Fermi-wavevector in a.u.,A,eV,Ry = 1.244229 2.351251 21.063242 1.548105 Thomas-Fermi vector in A = 2.378504 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 : 1000.00 volume of cell : 45.56 direct lattice vectors reciprocal lattice vectors 3.187352643 0.000000000 0.000000000 0.313739994 0.181137870 0.000000000 -1.593676322 2.760328360 0.000000000 0.000000000 0.362275740 0.000000000 0.000000000 0.000000000 5.178013225 0.000000000 0.000000000 0.193124265 length of vectors 3.187352643 3.187352643 5.178013225 0.362275740 0.362275740 0.193124265 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.016 0.07843500 0.04528447 0.00000000 0.094 0.15687000 0.09056894 0.00000000 0.047 0.07843500 0.13585340 0.00000000 0.094 0.00000000 0.00000000 0.04828107 0.031 0.07843500 0.04528447 0.04828107 0.188 0.15687000 0.09056894 0.04828107 0.094 0.07843500 0.13585340 0.04828107 0.188 0.00000000 0.00000000 0.09656213 0.016 0.07843500 0.04528447 0.09656213 0.094 0.15687000 0.09056894 0.09656213 0.047 0.07843500 0.13585340 0.09656213 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 1.84021896 1.29450331 1.59367623 0.92010940 3.88350992 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 3297 k-point 2 : 0.25000.00000.0000 plane waves: 3254 k-point 3 : 0.50000.00000.0000 plane waves: 3262 k-point 4 : 0.25000.25000.0000 plane waves: 3282 k-point 5 : 0.00000.00000.2500 plane waves: 3273 k-point 6 : 0.25000.00000.2500 plane waves: 3259 k-point 7 : 0.50000.00000.2500 plane waves: 3286 k-point 8 : 0.25000.25000.2500 plane waves: 3265 k-point 9 : 0.00000.00000.5000 plane waves: 3254 k-point 10 : 0.25000.00000.5000 plane waves: 3276 k-point 11 : 0.50000.00000.5000 plane waves: 3268 k-point 12 : 0.25000.25000.5000 plane waves: 3254 maximum and minimum number of plane-waves per node : 3297 3254 maximum number of plane-waves: 3297 maximum index in each direction: IXMAX= 8 IYMAX= 8 IZMAX= 13 IXMIN= -8 IYMIN= -8 IZMIN= -13 NGX is ok and might be reduce to 34 NGY is ok and might be reduce to 34 NGZ is ok and might be reduce to 54 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 74493. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 1347. kBytes fftplans : 6464. kBytes grid : 17510. kBytes one-center: 32. kBytes wavefun : 19140. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 17 NGY = 17 NGZ = 27 (NGX = 48 NGY = 48 NGZ = 70) gives a total of 7803 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 5108 Maximum index for augmentation-charges 5816 (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 0.01: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.63: real time 0.57 SETDIJ: cpu time 0.04: real time 0.04 EDDAV: cpu time 49.21: real time 13.04 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 49.89: real time 13.65 eigenvalue-minimisations : 760 total energy-change (2. order) : 0.2627562E+03 (-0.1889066E+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 = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1239.95225997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33111968 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.01161480 eigenvalues EBANDS = -504.15675652 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = 262.75622273 eV energy without entropy = 262.76783753 energy(sigma->0) = 262.76203013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 52.22: real time 13.59 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 52.24: real time 13.60 eigenvalue-minimisations : 811 total energy-change (2. order) :-0.2389532E+03 (-0.2357079E+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 = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1239.95225997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33111968 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00440148 eigenvalues EBANDS = -743.11720401 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = 23.80298857 eV energy without entropy = 23.80739005 energy(sigma->0) = 23.80518931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 80.63: real time 21.09 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 80.66: real time 21.10 eigenvalue-minimisations : 1384 total energy-change (2. order) :-0.2453476E+02 (-0.2430458E+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 = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1239.95225997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33111968 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00758895 eigenvalues EBANDS = -767.64877837 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = -0.73177327 eV energy without entropy = -0.72418432 energy(sigma->0) = -0.72797879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 50.03: real time 13.07 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 50.06: real time 13.07 eigenvalue-minimisations : 762 total energy-change (2. order) :-0.1607191E+01 (-0.1604686E+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 = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1239.95225997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33111968 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00930972 eigenvalues EBANDS = -769.25424900 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = -2.33896467 eV energy without entropy = -2.32965495 energy(sigma->0) = -2.33430981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 67.97: real time 17.76 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.40: real time 1.19 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 69.41: real time 18.96 eigenvalue-minimisations : 1129 total energy-change (2. order) :-0.9312721E-01 (-0.9309820E-01) number of electron 19.9999978 magnetization 0.2595413 augmentation part 7.1983743 magnetization 0.0486842 Broyden mixing: rms(total) = 0.14337E+01 rms(broyden)= 0.14337E+01 rms(prec ) = 0.14654E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1239.95225997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.33111968 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00925043 eigenvalues EBANDS = -769.34743551 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = -2.43209188 eV energy without entropy = -2.42284146 energy(sigma->0) = -2.42746667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 59.77: real time 16.04 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.21: real time 1.19 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 61.42: real time 17.68 eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.5365558E+00 (-0.4175093E-01) number of electron 19.9999978 magnetization 0.2299158 augmentation part 7.1871640 magnetization -0.0230522 Broyden mixing: rms(total) = 0.63151E+00 rms(broyden)= 0.63151E+00 rms(prec ) = 0.65598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 0.7015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1229.12923618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.74742775 PAW double counting = 2319.32522455 -2504.24358209 entropy T*S EENTRO = -0.00750473 eigenvalues EBANDS = -773.09464012 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = -2.96864772 eV energy without entropy = -2.96114299 energy(sigma->0) = -2.96489535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.39: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 47.84: real time 12.71 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.39: real time 1.19 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 49.68: real time 14.34 eigenvalue-minimisations : 748 total energy-change (2. order) :-0.1809679E+00 (-0.8417106E-02) number of electron 19.9999978 magnetization -0.0297176 augmentation part 7.1945362 magnetization -0.1079615 Broyden mixing: rms(total) = 0.16521E+00 rms(broyden)= 0.16521E+00 rms(prec ) = 0.21248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0146 1.3464 0.6827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1224.57906165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.46964163 PAW double counting = 2294.84534632 -2482.78316510 entropy T*S EENTRO = -0.00760196 eigenvalues EBANDS = -774.52843791 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = -3.14961558 eV energy without entropy = -3.14201362 energy(sigma->0) = -3.14581460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 51.06: real time 13.36 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.37: real time 1.14 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 52.87: real time 14.95 eigenvalue-minimisations : 797 total energy-change (2. order) : 0.1506607E-02 (-0.3837727E-02) number of electron 19.9999978 magnetization -0.0667812 augmentation part 7.1921473 magnetization -0.0313048 Broyden mixing: rms(total) = 0.61767E-01 rms(broyden)= 0.61766E-01 rms(prec ) = 0.71091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 2.0749 0.7381 0.6402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1215.40908614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13357744 PAW double counting = 2246.84191489 -2440.79694792 entropy T*S EENTRO = -0.00444693 eigenvalues EBANDS = -777.34678340 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = -3.14810897 eV energy without entropy = -3.14366205 energy(sigma->0) = -3.14588551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 58.68: real time 15.33 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.36: real time 0.88 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 60.48: real time 16.66 eigenvalue-minimisations : 950 total energy-change (2. order) :-0.4572155E-02 (-0.2400926E-03) number of electron 19.9999978 magnetization -0.0162153 augmentation part 7.1877756 magnetization 0.0013509 Broyden mixing: rms(total) = 0.12319E-01 rms(broyden)= 0.12319E-01 rms(prec ) = 0.17364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 2.3016 1.0384 0.6711 0.7040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1213.16060127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.05490289 PAW double counting = 2236.47108040 -2431.82646557 entropy T*S EENTRO = -0.00440613 eigenvalues EBANDS = -778.12085452 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = -3.15268113 eV energy without entropy = -3.14827500 energy(sigma->0) = -3.15047806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 52.44: real time 13.87 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.62: real time 1.13 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 54.52: real time 15.45 eigenvalue-minimisations : 838 total energy-change (2. order) :-0.6294345E-03 (-0.1451744E-03) number of electron 19.9999978 magnetization 0.0103834 augmentation part 7.1867527 magnetization 0.0146124 Broyden mixing: rms(total) = 0.46629E-02 rms(broyden)= 0.46629E-02 rms(prec ) = 0.82896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2178 2.3217 1.5043 0.8839 0.7059 0.6735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1212.83492857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.04791687 PAW double counting = 2236.33398555 -2431.80717020 entropy T*S EENTRO = -0.00447123 eigenvalues EBANDS = -778.32230607 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = -3.15331056 eV energy without entropy = -3.14883933 energy(sigma->0) = -3.15107495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 56.40: real time 14.76 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.26: real time 1.16 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 58.10: real time 16.37 eigenvalue-minimisations : 909 total energy-change (2. order) : 0.1595021E-04 (-0.1395127E-04) number of electron 19.9999978 magnetization 0.0046240 augmentation part 7.1860822 magnetization 0.0012058 Broyden mixing: rms(total) = 0.25390E-02 rms(broyden)= 0.25390E-02 rms(prec ) = 0.33653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1771 2.3307 1.6523 0.9368 0.6519 0.7675 0.7232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 63.68493407 Ewald energy TEWEN = -1467.12739709 -1/2 Hartree DENC = -1212.61956431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.04481839 PAW double counting = 2236.78731905 -2432.29579337 entropy T*S EENTRO = -0.00447870 eigenvalues EBANDS = -778.49925876 atomic energy EATOM = 3456.87612610 --------------------------------------------------- free energy TOTEN = -3.15329461 eV energy without entropy = -3.14881591 energy(sigma->0) = -3.15105526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.40: real time 0.40 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 44.17: real time 11.60 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.36: real time 1.28 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 45.97: real time 13.33 eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2327141E-04 (-0.4054559E-05) number of electron 19.9999978 magnetization 0.0001544 augmentation part 7.1857112 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in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 63.68493 63.68493 63.68493 Ewald -490.43410 -490.43409 -486.26023 0.00000 0.00000 0.00000 Hartree 402.23134 402.23134 408.07616 0.00000 0.00000 0.00000 E(xc) -138.27480 -138.27484 -138.25802 -0.00004 0.00000 0.00000 Local 27.13432 27.13429 15.81168 -0.00001 0.00000 0.00000 n-local -342.27793 -342.77924 -342.40631 3.08603 -0.40934 -0.41355 augment 40.34708 40.34707 40.51985 0.00000 0.00000 0.00000 Kinetic 438.38646 437.26890 438.82508 6.21726 -1.36386 -1.16619 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01217 -0.01217 -0.00685 0.00000 0.00000 0.00000 in kB -0.42802 -0.42802 -0.24108 0.00000 0.00000 0.00000 external pressure = -0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 1000.00 volume of cell : 45.56 direct lattice vectors reciprocal lattice vectors 3.187352643 0.000000000 0.000000000 0.313739994 0.181137870 0.000000000 -1.593676322 2.760328360 0.000000000 0.000000000 0.362275740 0.000000000 0.000000000 0.000000000 5.178013225 0.000000000 0.000000000 0.193124265 length of vectors 3.187352643 3.187352643 5.178013225 0.362275740 0.362275740 0.193124265 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.494E-05 -.151E-03 0.107E-10 -.172E-05 -.209E-05 -.198E-13 0.000E+00 -.347E-17 -.190E-18 0.845E-08 0.225E-07 -.206E-12 0.254E-03 0.151E-03 -.189E-10 0.172E-05 0.209E-05 0.198E-13 0.694E-17 0.347E-17 -.271E-19 -.312E-07 -.225E-07 0.395E-12 ----------------------------------------------------------------------------------------------- 0.259E-03 -.107E-10 -.815E-11 0.520E-14 0.627E-14 0.000E+00 0.694E-17 0.000E+00 -.217E-18 -.227E-07 -.694E-12 0.189E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.84022 1.29450 0.000000 0.000000 0.000000 1.59368 0.92011 3.88351 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 = -3.153327 eV energy without entropy= -3.148845 energy(sigma->0) = -3.151086 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.53: real time 0.53 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 786.01: real time 217.03 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 74493. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 1347. kBytes fftplans : 6464. kBytes grid : 17510. kBytes one-center: 32. kBytes wavefun : 19140. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 792.438 User time (sec): 757.159 System time (sec): 35.278 Elapsed time (sec): 219.535 Maximum memory used (kb): 117352. Average memory used (kb): 0. Minor page faults: 4854774 Major page faults: 0 Voluntary context switches: 4843