vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.03 19:58:53 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] = [ 12.38, 31.17] = [ 42.93,272.15] Ry Optimized for a Real-space Cutoff 0.96 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 12.381 8.730 0.19E-04 0.27E-05 0.27E-07 0 9 12.381 8.910 0.26E-04 0.41E-05 0.41E-07 1 8 12.381 2.513 0.69E-04 0.14E-04 0.34E-07 1 8 12.381 3.341 0.27E-03 0.26E-04 0.17E-06 2 8 12.381 3.683 0.19E-03 0.49E-03 0.24E-06 PAW_PBE Mg_sv 12Apr2007 : energy of atom 1 EATOM=-1728.4457 kinetic energy error for atom= 0.0744 (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 = 3.1802469835 C/A-ratio = 1.6244987991 Lattice vectors: A1 = ( 3.1802469836, 0.0000000000, 0.0000000000) A2 = ( -1.5901234918, 2.7541746780, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.1663074054) 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 0.078610 0.045386 0.000000 6.000000 0.157220 0.090771 0.000000 3.000000 0.078610 0.136157 0.000000 6.000000 0.000000 0.000000 0.048390 2.000000 0.078610 0.045386 0.048390 12.000000 0.157220 0.090771 0.048390 6.000000 0.078610 0.136157 0.048390 12.000000 0.000000 0.000000 0.096781 1.000000 0.078610 0.045386 0.096781 6.000000 0.157220 0.090771 0.096781 3.000000 0.078610 0.136157 0.096781 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 = 32928 max r-space proj IRMAX = 2718 max aug-charges IRDMAX= 6179 dimension x,y,z NGX = 28 NGY = 28 NGZ = 42 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 70 support grid NGXF= 48 NGYF= 48 NGZF= 70 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 14.64, 14.64, 13.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.09, 25.09, 22.53 a.u. I would recommend the setting: dimension x,y,z NGX = 25 NGY = 25 NGZ = 41 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 = 600.0 eV 44.10 Ry 6.64 a.u. 6.35 6.35 10.32*2*pi/ulx,y,z ENINI = 600.0 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= -0.231E-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. = 22.63 152.69 Fermi-wavevector in a.u.,A,eV,Ry = 1.247022 2.356529 21.157914 1.555063 Thomas-Fermi vector in A = 2.381173 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 : 600.00 volume of cell : 45.25 direct lattice vectors reciprocal lattice vectors 3.180246984 0.000000000 0.000000000 0.314440987 0.181542588 0.000000000 -1.590123492 2.754174678 0.000000000 0.000000000 0.363085177 0.000000000 0.000000000 0.000000000 5.166307405 0.000000000 0.000000000 0.193561846 length of vectors 3.180246984 3.180246984 5.166307405 0.363085177 0.363085177 0.193561846 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.016 0.07861025 0.04538565 0.00000000 0.094 0.15722049 0.09077129 0.00000000 0.047 0.07861025 0.13615694 0.00000000 0.094 0.00000000 0.00000000 0.04839046 0.031 0.07861025 0.04538565 0.04839046 0.188 0.15722049 0.09077129 0.04839046 0.094 0.07861025 0.13615694 0.04839046 0.188 0.00000000 0.00000000 0.09678092 0.016 0.07861025 0.04538565 0.09678092 0.094 0.15722049 0.09077129 0.09678092 0.047 0.07861025 0.13615694 0.09678092 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 1.83611651 1.29157685 1.59012340 0.91805817 3.87473055 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 1521 k-point 2 : 0.25000.00000.0000 plane waves: 1511 k-point 3 : 0.50000.00000.0000 plane waves: 1506 k-point 4 : 0.25000.25000.0000 plane waves: 1514 k-point 5 : 0.00000.00000.2500 plane waves: 1521 k-point 6 : 0.25000.00000.2500 plane waves: 1521 k-point 7 : 0.50000.00000.2500 plane waves: 1512 k-point 8 : 0.25000.25000.2500 plane waves: 1500 k-point 9 : 0.00000.00000.5000 plane waves: 1520 k-point 10 : 0.25000.00000.5000 plane waves: 1514 k-point 11 : 0.50000.00000.5000 plane waves: 1504 k-point 12 : 0.25000.25000.5000 plane waves: 1512 maximum and minimum number of plane-waves per node : 1521 1500 maximum number of plane-waves: 1521 maximum index in each direction: IXMAX= 6 IYMAX= 6 IZMAX= 10 IXMIN= -6 IYMIN= -6 IZMIN= -10 NGX is ok and might be reduce to 26 NGY is ok and might be reduce to 26 NGZ is ok and might be reduce to 42 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 60005. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 678. kBytes fftplans : 5856. kBytes grid : 14529. kBytes one-center: 32. kBytes wavefun : 8910. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 13 NGY = 13 NGZ = 21 (NGX = 48 NGY = 48 NGZ = 70) gives a total of 3549 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 2574 Maximum index for augmentation-charges 5840 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.497 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 0.96: real time 0.41 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 26.69: real time 6.83 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 27.69: real time 7.28 eigenvalue-minimisations : 895 total energy-change (2. order) : 0.1978917E+03 (-0.1558884E+04) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.11477870 Ewald energy TEWEN = -1470.42072705 -1/2 Hartree DENC = -1237.83607828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.35055982 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00336538 eigenvalues EBANDS = -568.16808187 atomic energy EATOM = 3456.74256991 --------------------------------------------------- free energy TOTEN = 197.89172711 eV energy without entropy = 197.89509249 energy(sigma->0) = 197.89340980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 25.80: real time 6.62 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 25.83: real time 6.63 eigenvalue-minimisations : 860 total energy-change (2. order) :-0.1756503E+03 (-0.1728095E+03) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.11477870 Ewald energy TEWEN = -1470.42072705 -1/2 Hartree DENC = -1237.83607828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.35055982 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00447044 eigenvalues EBANDS = -743.81726324 atomic energy EATOM = 3456.74256991 --------------------------------------------------- free energy TOTEN = 22.24144067 eV energy without entropy = 22.24591112 energy(sigma->0) = 22.24367590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 38.00: real time 9.75 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 38.02: real time 9.75 eigenvalue-minimisations : 1384 total energy-change (2. order) :-0.2343197E+02 (-0.2326817E+02) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.11477870 Ewald energy TEWEN = -1470.42072705 -1/2 Hartree DENC = -1237.83607828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.35055982 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00814066 eigenvalues EBANDS = -767.24556316 atomic energy EATOM = 3456.74256991 --------------------------------------------------- free energy TOTEN = -1.19052947 eV energy without entropy = -1.18238880 energy(sigma->0) = -1.18645913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 23.25: real time 5.94 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 23.29: real time 5.95 eigenvalue-minimisations : 748 total energy-change (2. order) :-0.1207903E+01 (-0.1205818E+01) number of electron 20.0000000 magnetization 2.0000000 augmentation part 20.0000000 magnetization 2.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.11477870 Ewald energy TEWEN = -1470.42072705 -1/2 Hartree DENC = -1237.83607828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.35055982 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00946432 eigenvalues EBANDS = -768.45214255 atomic energy EATOM = 3456.74256991 --------------------------------------------------- free energy TOTEN = -2.39843252 eV energy without entropy = -2.38896820 energy(sigma->0) = -2.39370036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 31.83: real time 8.20 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.98: real time 0.43 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 32.84: real time 8.64 eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.4755478E-01 (-0.4754666E-01) number of electron 19.9999961 magnetization 0.2511028 augmentation part 7.2089151 magnetization 0.0465672 Broyden mixing: rms(total) = 0.14288E+01 rms(broyden)= 0.14285E+01 rms(prec ) = 0.14594E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.11477870 Ewald energy TEWEN = -1470.42072705 -1/2 Hartree DENC = -1237.83607828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.35055982 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.00942720 eigenvalues EBANDS = -768.49973446 atomic energy EATOM = 3456.74256991 --------------------------------------------------- free energy TOTEN = -2.44598730 eV energy without entropy = -2.43656010 energy(sigma->0) = -2.44127370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.41: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 28.81: real time 7.39 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.77: real time 0.43 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 30.03: real time 8.27 eigenvalue-minimisations : 986 total energy-change (2. order) :-0.5454021E+00 (-0.4133879E-01) number of electron 19.9999961 magnetization 0.2259746 augmentation part 7.2004974 magnetization -0.0239054 Broyden mixing: rms(total) = 0.62841E+00 rms(broyden)= 0.62840E+00 rms(prec ) = 0.65274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7012 0.7012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.11477870 Ewald energy TEWEN = -1470.42072705 -1/2 Hartree DENC = -1227.00377010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.75419012 PAW double counting = 2318.38086248 -2503.36675373 entropy T*S EENTRO = -0.00785328 eigenvalues EBANDS = -772.18468649 atomic energy EATOM = 3456.74256991 --------------------------------------------------- free energy TOTEN = -2.99138943 eV energy without entropy = -2.98353615 energy(sigma->0) = -2.98746279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.41: real time 0.41 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 24.11: real time 6.18 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.60: real time 0.43 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 25.17: real time 7.06 eigenvalue-minimisations : 783 total energy-change (2. order) :-0.1833157E+00 (-0.8341176E-02) number of electron 19.9999961 magnetization -0.0422728 augmentation part 7.2084803 magnetization -0.1110377 Broyden mixing: rms(total) = 0.15953E+00 rms(broyden)= 0.15950E+00 rms(prec ) = 0.20812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9999 1.3175 0.6823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.11477870 Ewald energy TEWEN = -1470.42072705 -1/2 Hartree DENC = -1222.41585920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.47432646 PAW double counting = 2293.44862807 -2481.48575941 entropy T*S EENTRO = -0.00730427 eigenvalues EBANDS = -773.62535832 atomic energy EATOM = 3456.74256991 --------------------------------------------------- free energy TOTEN = -3.17470510 eV energy without entropy = -3.16740083 energy(sigma->0) = -3.17105296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.41: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 24.65: real time 6.34 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.54: real time 0.43 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 25.64: real time 7.22 eigenvalue-minimisations : 811 total energy-change (2. order) : 0.6208292E-03 (-0.3744784E-02) number of electron 19.9999961 magnetization -0.0742729 augmentation part 7.2079271 magnetization -0.0362629 Broyden mixing: rms(total) = 0.62880E-01 rms(broyden)= 0.62877E-01 rms(prec ) = 0.72593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1453 2.0610 0.7363 0.6387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.11477870 Ewald energy TEWEN = -1470.42072705 -1/2 Hartree DENC = -1213.13686315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.13300015 PAW double counting = 2244.47905926 -2438.60084268 entropy T*S EENTRO = -0.00443420 eigenvalues EBANDS = -776.48062521 atomic energy EATOM = 3456.74256991 --------------------------------------------------- free energy TOTEN = -3.17408427 eV energy without entropy = -3.16965008 energy(sigma->0) = -3.17186717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.41: real time 0.41 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 26.71: real time 6.87 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.70: real time 0.43 MIXING: cpu time 0.00: real time 0.01 -------------------------------------------- LOOP: cpu time 27.86: real time 7.75 eigenvalue-minimisations : 899 total energy-change (2. order) :-0.6688051E-02 (-0.2935763E-03) number of electron 19.9999961 magnetization -0.0169953 augmentation part 7.2042738 magnetization 0.0023781 Broyden mixing: rms(total) = 0.12922E-01 rms(broyden)= 0.12908E-01 rms(prec ) = 0.17263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 2.3297 1.0512 0.6731 0.7022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.11477870 Ewald energy TEWEN = -1470.42072705 -1/2 Hartree DENC = -1210.69265049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.04722772 PAW double counting = 2233.07239725 -2428.70685664 entropy T*S EENTRO = -0.00436307 eigenvalues EBANDS = -777.33314867 atomic energy EATOM = 3456.74256991 --------------------------------------------------- free energy TOTEN = -3.18077232 eV energy without entropy = -3.17640925 energy(sigma->0) = -3.17859078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.41: real time 0.41 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 26.27: real time 6.73 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 0.68: real time 0.43 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 27.40: real time 7.61 eigenvalue-minimisations : 875 total energy-change (2. order) :-0.8079099E-03 (-0.1622556E-03) number of electron 19.9999961 magnetization 0.0088592 augmentation part 7.2030190 magnetization 0.0133488 Broyden mixing: rms(total) = 0.45052E-02 rms(broyden)= 0.45027E-02 rms(prec ) = 0.76245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2192 2.3590 1.4863 0.8725 0.7023 0.6760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.11477870 Ewald energy TEWEN = -1470.42072705 -1/2 Hartree DENC = -1210.32515381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 130.03820272 PAW double counting = 2232.82519388 -2428.58575650 entropy T*S EENTRO = -0.00447004 eigenvalues EBANDS = -777.56621805 atomic energy EATOM = 3456.74256991 --------------------------------------------------- free energy TOTEN = -3.18158023 eV energy without entropy = -3.17711019 energy(sigma->0) = -3.17934521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.41: 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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.81: real time 0.43 FORLOC: cpu time 0.01: real time 0.01 FORNL : cpu time 7.10: real time 1.81 STRESS: cpu time 21.25: real time 5.37 FORHAR: cpu time 0.17: real time 0.04 MIXING: cpu time 0.03: real time 0.01 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 64.11478 64.11478 64.11478 Ewald -491.54136 -491.54135 -487.33904 0.00000 0.00000 0.00000 Hartree 401.41329 401.41330 407.26054 0.00000 0.00000 0.00000 E(xc) -138.26213 -138.26217 -138.24583 -0.00004 0.00000 0.00000 Local 28.60530 28.60527 17.25523 -0.00001 0.00000 0.00000 n-local -341.12903 -341.62833 -341.24940 3.09282 -0.41067 -0.41483 augment 40.39166 40.39167 40.56536 0.00002 0.00001 0.00001 Kinetic 437.19740 436.08341 437.63695 6.24505 -1.37998 -1.17689 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01676 -0.01676 -0.00141 0.00000 0.00000 0.00000 in kB -0.59327 -0.59327 -0.04995 0.00000 0.00000 0.00000 external pressure = -0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 600.00 volume of cell : 45.25 direct lattice vectors reciprocal lattice vectors 3.180246984 0.000000000 0.000000000 0.314440987 0.181542588 0.000000000 -1.590123492 2.754174678 0.000000000 0.000000000 0.363085177 0.000000000 0.000000000 0.000000000 5.166307405 0.000000000 0.000000000 0.193561846 length of vectors 3.180246984 3.180246984 5.166307405 0.363085177 0.363085177 0.193561846 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.492E-05 -.151E-03 0.109E-10 -.173E-05 -.210E-05 -.196E-13 0.867E-18 -.520E-17 0.271E-19 -.173E-07 0.389E-06 -.474E-12 0.253E-03 0.151E-03 -.192E-10 0.173E-05 0.210E-05 0.196E-13 0.607E-17 0.520E-17 -.244E-18 -.569E-06 -.389E-06 0.677E-12 ----------------------------------------------------------------------------------------------- 0.258E-03 -.109E-10 -.828E-11 -.253E-14 0.877E-14 0.000E+00 0.694E-17 0.000E+00 -.217E-18 -.587E-06 0.548E-11 0.203E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.83612 1.29158 0.000000 0.000000 0.000000 1.59012 0.91806 3.87473 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000257 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3.181593 eV energy without entropy= -3.177117 energy(sigma->0) = -3.179355 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.53: real time 0.43 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 363.29: real time 98.36 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 60005. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 678. kBytes fftplans : 5856. kBytes grid : 14529. kBytes one-center: 32. kBytes wavefun : 8910. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 366.643 User time (sec): 350.510 System time (sec): 16.133 Elapsed time (sec): 99.975 Maximum memory used (kb): 72900. Average memory used (kb): 0. Minor page faults: 2165262 Major page faults: 0 Voluntary context switches: 2263