vasp.5.2.12 11Nov11 complex executed on LinuxIFC date 2012.10.04 01:06:21 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 = 2.5743441388 C/A-ratio = 3.0610332666 Lattice vectors: A1 = ( 2.5743441389, 0.0000000000, 0.0000000000) A2 = ( -1.2871720694, 2.2294474223, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 7.8801530485) 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 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 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 = 24000 max r-space proj IRMAX = 2391 max aug-charges IRDMAX= 5392 dimension x,y,z NGX = 20 NGY = 20 NGZ = 60 dimension x,y,z NGXF= 36 NGYF= 36 NGZF= 108 support grid NGXF= 36 NGYF= 36 NGZF= 108 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 12.92, 12.92, 12.66 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.25, 23.25, 22.78 a.u. I would recommend the setting: dimension x,y,z NGX = 19 NGY = 19 NGZ = 57 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. 4.69 4.69 14.37*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= -0.151E-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. = 22.61 152.60 Fermi-wavevector in a.u.,A,eV,Ry = 1.247246 2.356953 21.165518 1.555622 Thomas-Fermi vector in A = 2.381387 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 : 45.23 direct lattice vectors reciprocal lattice vectors 2.574344139 0.000000000 0.000000000 0.388448454 0.224270819 0.000000000 -1.287172069 2.229447422 0.000000000 0.000000000 0.448541639 0.000000000 0.000000000 0.000000000 7.880153049 0.000000000 0.000000000 0.126901089 length of vectors 2.574344139 2.574344139 7.880153049 0.448541639 0.448541639 0.126901089 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 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 1.48629833 1.97003826 1.28717199 0.74314910 5.91011479 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.00000.00000.0000 plane waves: 1133 maximum and minimum number of plane-waves per node : 1133 1133 maximum number of plane-waves: 1133 maximum index in each direction: IXMAX= 4 IYMAX= 4 IZMAX= 14 IXMIN= -4 IYMIN= -4 IZMIN= -14 NGX is ok and might be reduce to 18 NGY is ok and might be reduce to 18 NGZ is ok and might be reduce to 58 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 48301. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 602. kBytes fftplans : 4956. kBytes grid : 12155. kBytes one-center: 32. kBytes wavefun : 556. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 9 NGY = 9 NGZ = 29 (NGX = 36 NGY = 36 NGZ =108) gives a total of 2349 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 2283 Maximum index for augmentation-charges 5055 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.497 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 FEWALD: cpu time 0.00: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.82: real time 0.34 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 1.56: real time 0.41 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 2.42: real time 0.78 eigenvalue-minimisations : 76 total energy-change (2. order) : 0.2138910E+03 (-0.1440434E+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 = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1371.34301400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.85856121 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -567.89869057 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 213.89096031 eV energy without entropy = 213.89096031 energy(sigma->0) = 213.89096031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 1.54: real time 0.40 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 1.56: real time 0.40 eigenvalue-minimisations : 74 total energy-change (2. order) :-0.1990587E+03 (-0.1985958E+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 = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1371.34301400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.85856121 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = -0.04867062 eigenvalues EBANDS = -766.90873241 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = 14.83224785 eV energy without entropy = 14.88091847 energy(sigma->0) = 14.85658316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 2.22: real time 0.56 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 2.24: real time 0.57 eigenvalue-minimisations : 113 total energy-change (2. order) :-0.2782848E+02 (-0.2691331E+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 = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1371.34301400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.85856121 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -794.78588558 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -12.99623470 eV energy without entropy = -12.99623470 energy(sigma->0) = -12.99623470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 1.32: real time 0.34 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 1.34: real time 0.34 eigenvalue-minimisations : 60 total energy-change (2. order) :-0.7910055E+00 (-0.7910048E+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 = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1371.34301400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.85856121 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -795.57689103 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -13.78724015 eV energy without entropy = -13.78724015 energy(sigma->0) = -13.78724015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 1.61: real time 0.40 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.21: real time 0.05 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 1.86: real time 0.47 eigenvalue-minimisations : 76 total energy-change (2. order) :-0.1443408E-01 (-0.1443407E-01) number of electron 19.9999943 magnetization 0.7562821 augmentation part 6.0734237 magnetization 0.7379276 Broyden mixing: rms(total) = 0.14578E+01 rms(broyden)= 0.14557E+01 rms(prec ) = 0.15071E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1371.34301400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 131.85856121 PAW double counting = 2379.29824340 -2557.18617214 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -795.59132511 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -13.80167423 eV energy without entropy = -13.80167423 energy(sigma->0) = -13.80167423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.34: real time 0.34 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 1.46: real time 0.38 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.20: real time 0.05 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 2.05: real time 0.81 eigenvalue-minimisations : 67 total energy-change (2. order) :-0.1763138E+00 (-0.5650667E-01) number of electron 19.9999943 magnetization 0.4113716 augmentation part 6.1203566 magnetization 0.4120825 Broyden mixing: rms(total) = 0.63492E+00 rms(broyden)= 0.63481E+00 rms(prec ) = 0.67603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7054 0.7054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1383.69985785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.20046709 PAW double counting = 2449.66181323 -2622.24662483 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -789.05581812 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -13.97798807 eV energy without entropy = -13.97798807 energy(sigma->0) = -13.97798807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.34: real time 0.34 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 1.30: real time 0.34 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.20: real time 0.05 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 1.90: real time 0.77 eigenvalue-minimisations : 60 total energy-change (2. order) :-0.2891433E+00 (-0.1465888E-01) number of electron 19.9999943 magnetization -0.0917974 augmentation part 6.1104436 magnetization -0.0510213 Broyden mixing: rms(total) = 0.17340E+00 rms(broyden)= 0.17325E+00 rms(prec ) = 0.23840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0703 1.4543 0.6863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1388.74934493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.18770760 PAW double counting = 2476.55176789 -2647.08055725 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -786.33873714 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -14.26713140 eV energy without entropy = -14.26713140 energy(sigma->0) = -14.26713140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.39: real time 0.34 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 1.31: real time 0.34 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.20: real time 0.05 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 1.97: real time 0.77 eigenvalue-minimisations : 60 total energy-change (2. order) : 0.1207966E-01 (-0.1687649E-01) number of electron 19.9999943 magnetization -0.0713984 augmentation part 6.1262775 magnetization -0.0653736 Broyden mixing: rms(total) = 0.66602E-01 rms(broyden)= 0.66489E-01 rms(prec ) = 0.75038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 1.7318 0.7621 0.6314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1398.82261220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.50872943 PAW double counting = 2529.31134770 -2695.76333646 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -780.65121263 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -14.25505175 eV energy without entropy = -14.25505175 energy(sigma->0) = -14.25505175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.48: real time 0.34 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 1.57: real time 0.41 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.20: real time 0.05 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 2.32: real time 0.84 eigenvalue-minimisations : 76 total energy-change (2. order) :-0.7711571E-02 (-0.1097602E-02) number of electron 19.9999943 magnetization -0.0253312 augmentation part 6.1305560 magnetization -0.0278383 Broyden mixing: rms(total) = 0.18781E-01 rms(broyden)= 0.18595E-01 rms(prec ) = 0.25010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 2.0467 1.1194 0.6526 0.6975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1400.30821659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.55293538 PAW double counting = 2535.52656675 -2701.43480984 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -779.76127144 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -14.26276332 eV energy without entropy = -14.26276332 energy(sigma->0) = -14.26276332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.35: real time 0.34 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 1.30: real time 0.34 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.20: real time 0.05 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 1.93: real time 0.77 eigenvalue-minimisations : 60 total energy-change (2. order) :-0.2001184E-02 (-0.1457792E-03) number of electron 19.9999943 magnetization 0.0032391 augmentation part 6.1343142 magnetization 0.0016199 Broyden mixing: rms(total) = 0.83418E-02 rms(broyden)= 0.82898E-02 rms(prec ) = 0.11722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 2.0490 1.4009 0.9959 0.6931 0.6655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1400.93865660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.56837521 PAW double counting = 2536.83411374 -2702.57711089 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -779.31351838 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -14.26476450 eV energy without entropy = -14.26476450 energy(sigma->0) = -14.26476450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.44: real time 0.34 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 1.29: real time 0.34 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.20: real time 0.05 MIXING: cpu time 0.03: real time 0.01 -------------------------------------------- LOOP: cpu time 2.00: real time 0.77 eigenvalue-minimisations : 60 total energy-change (2. order) :-0.6890346E-03 (-0.1351697E-03) number of electron 19.9999943 magnetization 0.0045985 augmentation part 6.1356604 magnetization 0.0034133 Broyden mixing: rms(total) = 0.37224E-02 rms(broyden)= 0.37067E-02 rms(prec ) = 0.52092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2062 1.9603 1.9603 1.1683 0.7861 0.6607 0.7014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1401.10767224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.56840423 PAW double counting = 2535.54989288 -2701.34754372 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -779.09056710 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -14.26545354 eV energy without entropy = -14.26545354 energy(sigma->0) = -14.26545354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.52: real time 0.34 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 1.15: real time 0.31 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.20: real time 0.05 MIXING: cpu time 0.03: real time 0.01 -------------------------------------------- LOOP: cpu time 1.94: real time 0.74 eigenvalue-minimisations : 52 total energy-change (2. order) :-0.1249383E-03 (-0.2290032E-04) number of electron 19.9999943 magnetization 0.0009028 augmentation part 6.1364666 magnetization 0.0015750 Broyden mixing: rms(total) = 0.20906E-02 rms(broyden)= 0.20661E-02 rms(prec ) = 0.24757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 2.2140 2.2140 1.3967 1.0459 0.6518 0.7210 0.7210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1401.18649671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.56828317 PAW double counting = 2534.69460669 -2700.54520653 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -778.95879751 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -14.26557847 eV energy without entropy = -14.26557847 energy(sigma->0) = -14.26557847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.70: real time 0.34 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 1.03: real time 0.27 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.20: real time 0.05 MIXING: cpu time 0.03: real time 0.01 -------------------------------------------- LOOP: cpu time 2.01: real time 0.71 eigenvalue-minimisations : 44 total energy-change (2. order) :-0.3983716E-04 (-0.5094553E-05) number of electron 19.9999943 magnetization 0.0000315 augmentation part 6.1365866 magnetization 0.0001137 Broyden mixing: rms(total) = 0.85083E-03 rms(broyden)= 0.84906E-03 rms(prec ) = 0.89941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 3.1216 2.2954 1.6000 1.1798 0.7577 0.6812 0.6812 0.6265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1401.19055983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.56704824 PAW double counting = 2534.06133564 -2699.96048846 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -778.90498632 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -14.26561831 eV energy without entropy = -14.26561831 energy(sigma->0) = -14.26561831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.39: real time 0.34 SETDIJ: cpu time 0.02: real time 0.03 EDDAV: cpu time 1.02: real time 0.27 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.20: real time 0.05 MIXING: cpu time 0.03: real time 0.01 -------------------------------------------- LOOP: cpu time 1.69: real time 0.71 eigenvalue-minimisations : 44 total energy-change (2. order) :-0.1205016E-04 (-0.7062341E-06) number of electron 19.9999943 magnetization -0.0000117 augmentation part 6.1366123 magnetization 0.0000351 Broyden mixing: rms(total) = 0.13846E-03 rms(broyden)= 0.13719E-03 rms(prec ) = 0.16603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 3.1799 2.2959 1.6102 1.1855 0.8733 0.7552 0.6937 0.6543 0.6256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1401.18968110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.56672896 PAW double counting = 2533.92955969 -2699.84013195 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -778.89413838 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -14.26563036 eV energy without entropy = -14.26563036 energy(sigma->0) = -14.26563036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.67: real time 0.34 SETDIJ: cpu time 0.03: real time 0.03 EDDAV: cpu time 0.82: real time 0.22 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 1.53: real time 0.59 eigenvalue-minimisations : 30 total energy-change (2. order) :-0.2922229E-06 (-0.4413892E-07) number of electron 19.9999943 magnetization -0.0000117 augmentation part 6.1366123 magnetization 0.0000351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 64.14934580 Ewald energy TEWEN = -1321.65710969 -1/2 Hartree DENC = -1401.18978380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.56668301 PAW double counting = 2533.92989100 -2699.84152006 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -778.89293322 atomic energy EATOM = 3456.66979631 --------------------------------------------------- free energy TOTEN = -14.26563065 eV energy without entropy = -14.26563065 energy(sigma->0) = -14.26563065 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7298 (the norm of the test charge is 1.0000) 1 -46.6583 2 -46.6583 E-fermi : -2.4448 XC(G=0): -8.3260 alpha+bet : -7.2533 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -72.6973 1.00000 2 -72.6932 1.00000 3 -39.5215 1.00000 4 -39.5205 1.00000 5 -39.3326 1.00000 6 -39.3326 1.00000 7 -39.3316 1.00000 8 -39.3316 1.00000 9 -4.5381 1.00000 10 -3.1474 1.00000 11 -0.7409 0.00000 12 4.3829 0.00000 13 5.9228 0.00000 14 15.0861 0.00000 15 17.0489 0.00000 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -72.6973 1.00000 2 -72.6932 1.00000 3 -39.5215 1.00000 4 -39.5205 1.00000 5 -39.3326 1.00000 6 -39.3326 1.00000 7 -39.3316 1.00000 8 -39.3316 1.00000 9 -4.5381 1.00000 10 -3.1474 1.00000 11 -0.7410 0.00000 12 4.3830 0.00000 13 5.9227 0.00000 14 15.0862 0.00000 15 17.0486 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -81.746 23.005 0.000 0.000 0.000 0.000 0.000 0.000 23.005 -25.849 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -53.998 0.000 0.000 9.854 0.000 0.000 0.000 0.000 0.000 -54.034 0.000 0.000 9.879 0.000 0.000 0.000 0.000 0.000 -53.998 0.000 0.000 9.854 0.000 0.000 9.854 0.000 0.000 7.054 0.000 0.000 0.000 0.000 0.000 9.879 0.000 0.000 7.047 0.000 0.000 0.000 0.000 0.000 9.854 0.000 0.000 7.054 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 0.001 -0.004 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 0.000 0.000 0.000 0.000 pseudopotential strength for first ion, spin component: 2 -81.746 23.005 0.000 0.000 0.000 0.000 0.000 0.000 23.005 -25.849 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -53.998 0.000 0.000 9.854 0.000 0.000 0.000 0.000 0.000 -54.034 0.000 0.000 9.878 0.000 0.000 0.000 0.000 0.000 -53.998 0.000 0.000 9.854 0.000 0.000 9.854 0.000 0.000 7.054 0.000 0.000 0.000 0.000 0.000 9.878 0.000 0.000 7.047 0.000 0.000 0.000 0.000 0.000 9.854 0.000 0.000 7.054 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 0.001 -0.004 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 0.000 0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 1 2.000 -0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.004 2.682 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.132 0.000 0.000 0.000 0.000 2.007 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.001 0.000 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.007 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 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 0.014 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 0.002 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 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 0.004 -0.132 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 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 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 2 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 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---------------------------------------- CHARGE: cpu time 0.20: real time 0.05 FORLOC: cpu time 0.03: real time 0.01 FORNL : cpu time 0.62: real time 0.16 STRESS: cpu time 1.65: real time 0.42 FORHAR: cpu time 0.14: 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 64.14935 64.14935 64.14935 Ewald -142.94691 -142.94691 -1035.76384 0.00000 0.00000 0.00000 Hartree 696.52077 696.52077 8.14705 0.00000 0.00000 0.00000 E(xc) -140.78322 -140.78325 -141.29753 -0.00002 0.00000 0.00000 Local -596.93491 -596.93490 985.76218 0.00001 0.00000 0.00000 n-local -435.78869 -435.78871 -426.73558 -0.00002 0.00000 0.00000 augment 28.15103 28.15106 27.02836 0.00001 0.00000 0.00000 Kinetic 527.62192 527.62176 518.72761 -0.00013 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01075 -0.01075 0.01758 0.00000 0.00000 0.00000 in kB -0.38081 -0.38081 0.62271 0.00000 0.00000 0.00000 external pressure = -0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 45.23 direct lattice vectors reciprocal lattice vectors 2.574344139 0.000000000 0.000000000 0.388448454 0.224270819 0.000000000 -1.287172069 2.229447422 0.000000000 0.000000000 0.448541639 0.000000000 0.000000000 0.000000000 7.880153049 0.000000000 0.000000000 0.126901089 length of vectors 2.574344139 2.574344139 7.880153049 0.448541639 0.448541639 0.126901089 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.410E-05 -.144E-03 0.638E-11 -.150E-07 -.182E-07 -.556E-13 -.720E-20 -.847E-20 0.265E-22 0.945E-13 -.663E-07 0.199E-12 0.241E-03 0.144E-03 -.101E-10 0.150E-07 0.182E-07 0.556E-13 0.445E-20 0.381E-20 0.662E-23 0.115E-06 0.663E-07 0.269E-12 ----------------------------------------------------------------------------------------------- 0.246E-03 -.695E-12 -.370E-11 0.276E-13 -.163E-13 0.000E+00 -.275E-20 -.466E-20 0.331E-22 0.115E-06 0.127E-10 0.468E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 1.48630 1.97004 0.000000 0.000000 0.000000 1.28717 0.74315 5.91011 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000246 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -14.265631 eV energy without entropy= -14.265631 energy(sigma->0) = -14.265631 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.42: real time 0.37 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 32.37: real time 11.52 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 48301. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 602. kBytes fftplans : 4956. kBytes grid : 12155. kBytes one-center: 32. kBytes wavefun : 556. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 33.218 User time (sec): 31.702 System time (sec): 1.516 Elapsed time (sec): 12.359 Maximum memory used (kb): 51680. Average memory used (kb): 0. Minor page faults: 196854 Major page faults: 0 Voluntary context switches: 535