vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.01.11 16:37:39 running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on NCORE= 1 cores, 2 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = (Ag)4 (Fm-3m) ~ Ag (VASP) PREC = Normal ENCUT = 249.844 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.34 NPAR = 2 POTCAR: PAW_PBE Ag 02Apr2005 POTCAR: PAW_PBE Ag 02Apr2005 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 PAW_PBE Ag 02Apr2005 : energy of atom 1 EATOM=-1037.2675 kinetic energy error for atom= 0.0689 (will be added to EATOM!!) POSCAR: (Ag)4 (Fm-3m) ~ Ag (VASP) positions in direct lattice No initial velocities read in 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 0.000 0.000 0.000- LATTYP: Found a face centered cubic cell. ALAT = 4.0710001000 Lattice vectors: A1 = ( 0.0000000000, 2.0355000500, 2.0355000500) A2 = ( 2.0355000500, 0.0000000000, 2.0355000500) A3 = ( 2.0355000500, 2.0355000500, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 48 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 16.8672 direct lattice vectors reciprocal lattice vectors 0.000000000 2.035500050 2.035500050 -0.245639886 0.245639886 0.245639886 2.035500050 0.000000000 2.035500050 0.245639886 -0.245639886 0.245639886 2.035500050 2.035500050 0.000000000 0.245639886 0.245639886 -0.245639886 length of vectors 2.878631777 2.878631777 2.878631777 0.425460763 0.425460763 0.425460763 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 ion indices of the primitive-cell ions primitive index ion index 1 1 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 6 6 6 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) -0.040939981 0.040939981 0.040939981 0.166666667 0.000000000 0.000000000 0.040939981 -0.040939981 0.040939981 0.000000000 0.166666667 0.000000000 0.040939981 0.040939981 -0.040939981 0.000000000 0.000000000 0.166666667 Length of vectors 0.070910127 0.070910127 0.070910127 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 16 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.166667 0.000000 0.000000 8.000000 0.333333 0.000000 0.000000 8.000000 0.500000 0.000000 0.000000 4.000000 0.166667 0.166667 0.000000 6.000000 0.333333 0.166667 0.000000 24.000000 0.500000 0.166667 0.000000 24.000000 -0.333333 0.166667 0.000000 24.000000 -0.166667 0.166667 0.000000 12.000000 0.333333 0.333333 0.000000 6.000000 0.500000 0.333333 0.000000 24.000000 -0.333333 0.333333 0.000000 12.000000 0.500000 0.500000 0.000000 3.000000 0.500000 0.333333 0.166667 24.000000 -0.333333 0.333333 0.166667 24.000000 -0.333333 0.500000 0.166667 12.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.040940 0.040940 0.040940 8.000000 -0.081880 0.081880 0.081880 8.000000 -0.122820 0.122820 0.122820 4.000000 0.000000 0.000000 0.081880 6.000000 -0.040940 0.040940 0.122820 24.000000 -0.081880 0.081880 0.163760 24.000000 0.122820 -0.122820 -0.040940 24.000000 0.081880 -0.081880 0.000000 12.000000 0.000000 0.000000 0.163760 6.000000 -0.040940 0.040940 0.204700 24.000000 0.163760 -0.163760 0.000000 12.000000 0.000000 0.000000 0.245640 3.000000 0.000000 0.081880 0.163760 24.000000 0.204700 -0.122820 -0.040940 24.000000 0.245640 -0.163760 -0.000000 12.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 16 k-points in BZ NKDIM = 16 number of bands NBANDS= 10 number of dos NEDOS = 301 number of ions NIONS = 1 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 1728 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 5236 dimension x,y,z NGX = 12 NGY = 12 NGZ = 12 dimension x,y,z NGXF= 24 NGYF= 24 NGZF= 24 support grid NGXF= 24 NGYF= 24 NGZF= 24 ions per type = 1 NGX,Y,Z is equivalent to a cutoff of 6.93, 6.93, 6.93 a.u. NGXF,Y,Z is equivalent to a cutoff of 13.86, 13.86, 13.86 a.u. SYSTEM = (Ag)4 (Fm-3m) ~ Ag (VASP) POSCAR = (Ag)4 (Fm-3m) ~ Ag (VASP) Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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 = 1 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 Electronic Relaxation 1 ENCUT = 249.8 eV 18.36 Ry 4.29 a.u. 3.71 3.71 3.71*2*pi/ulx,y,z ENINI = 249.8 initial cutoff ENAUG = 412.5 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F 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= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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 = 0.13E+47 mass= -0.189E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 107.87 Ionic Valenz ZVAL = 11.00 Atomic Wigner-Seitz radii RWIGS = 1.34 virtual crystal weights VCA = 1.00 NELECT = 11.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F 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; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.25E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 16.87 113.83 Fermi-wavevector in a.u.,A,eV,Ry = 1.419683 2.682811 27.422527 2.015499 Thomas-Fermi vector in A = 2.540677 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F 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), +10 PAW based schemes 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 LIBXC = F Libxc VOSKOWN = 1 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 CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-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 4 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 249.84 volume of cell : 16.87 direct lattice vectors reciprocal lattice vectors 0.000000000 2.035500050 2.035500050 -0.245639886 0.245639886 0.245639886 2.035500050 0.000000000 2.035500050 0.245639886 -0.245639886 0.245639886 2.035500050 2.035500050 0.000000000 0.245639886 0.245639886 -0.245639886 length of vectors 2.878631777 2.878631777 2.878631777 0.425460763 0.425460763 0.425460763 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.005 -0.04093998 0.04093998 0.04093998 0.037 -0.08187996 0.08187996 0.08187996 0.037 -0.12281994 0.12281994 0.12281994 0.019 0.00000000 0.00000000 0.08187996 0.028 -0.04093998 0.04093998 0.12281994 0.111 -0.08187996 0.08187996 0.16375992 0.111 0.12281994 -0.12281994 -0.04093998 0.111 0.08187996 -0.08187996 0.00000000 0.056 0.00000000 0.00000000 0.16375992 0.028 -0.04093998 0.04093998 0.20469990 0.111 0.16375992 -0.16375992 0.00000000 0.056 0.00000000 0.00000000 0.24563989 0.014 0.00000000 0.08187996 0.16375992 0.111 0.20469990 -0.12281994 -0.04093998 0.111 0.24563989 -0.16375992 -0.00000000 0.056 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.005 0.16666667 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.037 0.50000000 0.00000000 0.00000000 0.019 0.16666667 0.16666667 0.00000000 0.028 0.33333333 0.16666667 0.00000000 0.111 0.50000000 0.16666667 0.00000000 0.111 -0.33333333 0.16666667 0.00000000 0.111 -0.16666667 0.16666667 0.00000000 0.056 0.33333333 0.33333333 0.00000000 0.028 0.50000000 0.33333333 0.00000000 0.111 -0.33333333 0.33333333 0.00000000 0.056 0.50000000 0.50000000 0.00000000 0.014 0.50000000 0.33333333 0.16666667 0.111 -0.33333333 0.33333333 0.16666667 0.111 -0.33333333 0.50000000 0.16666667 0.056 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 169 k-point 2 : 0.1667 0.0000 0.0000 plane waves: 153 k-point 3 : 0.3333 0.0000 0.0000 plane waves: 153 k-point 4 : 0.5000 0.0000 0.0000 plane waves: 156 k-point 5 : 0.1667 0.1667 0.0000 plane waves: 153 k-point 6 : 0.3333 0.1667 0.0000 plane waves: 150 k-point 7 : 0.5000 0.1667 0.0000 plane waves: 152 k-point 8 : -0.3333 0.1667 0.0000 plane waves: 153 k-point 9 : -0.1667 0.1667 0.0000 plane waves: 154 k-point 10 : 0.3333 0.3333 0.0000 plane waves: 153 k-point 11 : 0.5000 0.3333 0.0000 plane waves: 152 k-point 12 : -0.3333 0.3333 0.0000 plane waves: 142 k-point 13 : 0.5000 0.5000 0.0000 plane waves: 150 k-point 14 : 0.5000 0.3333 0.1667 plane waves: 150 k-point 15 : -0.3333 0.3333 0.1667 plane waves: 150 k-point 16 : -0.3333 0.5000 0.1667 plane waves: 150 maximum and minimum number of plane-waves per node : 169 142 maximum number of plane-waves: 169 maximum index in each direction: IXMAX= 4 IYMAX= 3 IZMAX= 3 IXMIN= -4 IYMIN= -4 IZMIN= -3 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 18 to avoid them WARNING: aliasing errors must be expected set NGY to 16 to avoid them WARNING: aliasing errors must be expected set NGZ to 14 to avoid them 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 MPI-rank0 31330. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 394. kBytes fftplans : 260. kBytes grid : 421. kBytes one-center: 15. kBytes wavefun : 240. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 7 NGY = 7 NGZ = 7 (NGX = 24 NGY = 24 NGZ = 24) gives a total of 343 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 11.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2445 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.691 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.2031652E+02 (-0.3779855E+03) number of electron 11.0000000 magnetization augmentation part 11.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 50.42789420 Ewald energy TEWEN = -981.15271524 -Hartree energ DENC = -200.82179222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -10.37868202 PAW double counting = 1003.46214933 -957.34927423 entropy T*S EENTRO = -0.00525837 eigenvalues EBANDS = 78.93557239 atomic energy EATOM = 1037.19863009 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 20.31652392 eV energy without entropy = 20.32178230 energy(sigma->0) = 20.31827671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2305884E+02 (-0.2227585E+02) number of electron 11.0000000 magnetization augmentation part 11.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 50.42789420 Ewald energy TEWEN = -981.15271524 -Hartree energ DENC = -200.82179222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -10.37868202 PAW double counting = 1003.46214933 -957.34927423 entropy T*S EENTRO = -0.00369735 eigenvalues EBANDS = 55.87517314 atomic energy EATOM = 1037.19863009 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.74231431 eV energy without entropy = -2.73861696 energy(sigma->0) = -2.74108186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1484162E+00 (-0.1484396E+00) number of electron 11.0000000 magnetization augmentation part 11.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 50.42789420 Ewald energy TEWEN = -981.15271524 -Hartree energ DENC = -200.82179222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -10.37868202 PAW double counting = 1003.46214933 -957.34927423 entropy T*S EENTRO = -0.00424980 eigenvalues EBANDS = 55.72730938 atomic energy EATOM = 1037.19863009 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.89073053 eV energy without entropy = -2.88648072 energy(sigma->0) = -2.88931392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3373346E-03 (-0.3373246E-03) number of electron 11.0000000 magnetization augmentation part 11.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 50.42789420 Ewald energy TEWEN = -981.15271524 -Hartree energ DENC = -200.82179222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -10.37868202 PAW double counting = 1003.46214933 -957.34927423 entropy T*S EENTRO = -0.00425071 eigenvalues EBANDS = 55.72697295 atomic energy EATOM = 1037.19863009 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.89106786 eV energy without entropy = -2.88681715 energy(sigma->0) = -2.88965096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) :-0.2434426E-05 (-0.2434568E-05) number of electron 11.0000024 magnetization augmentation part 5.0628070 magnetization Broyden mixing: rms(total) = 0.53392E+00 rms(broyden)= 0.53383E+00 rms(prec ) = 0.13134E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 50.42789420 Ewald energy TEWEN = -981.15271524 -Hartree energ DENC = -200.82179222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -10.37868202 PAW double counting = 1003.46214933 -957.34927423 entropy T*S EENTRO = -0.00425072 eigenvalues EBANDS = 55.72697052 atomic energy EATOM = 1037.19863009 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.89107029 eV energy without entropy = -2.88681958 energy(sigma->0) = -2.88965339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 326 total energy-change (2. order) : 0.2465466E+00 (-0.1033858E+00) number of electron 11.0000024 magnetization augmentation part 5.2231180 magnetization Broyden mixing: rms(total) = 0.33306E+00 rms(broyden)= 0.33305E+00 rms(prec ) = 0.39631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 1.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 50.42789420 Ewald energy TEWEN = -981.15271524 -Hartree energ DENC = -191.08281873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -10.72896412 PAW double counting = 1050.01297268 -1004.99587453 entropy T*S EENTRO = -0.00416926 eigenvalues EBANDS = 47.68052121 atomic energy EATOM = 1037.19863009 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64452370 eV energy without entropy = -2.64035444 energy(sigma->0) = -2.64313394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.9798013E-02 (-0.1313280E-02) number of electron 11.0000024 magnetization augmentation part 5.2404846 magnetization Broyden mixing: rms(total) = 0.18369E+00 rms(broyden)= 0.18369E+00 rms(prec ) = 0.19735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8443 1.0913 2.5972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 50.42789420 Ewald energy TEWEN = -981.15271524 -Hartree energ DENC = -189.13773461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -10.80090867 PAW double counting = 1084.24650409 -1040.04503823 entropy T*S EENTRO = -0.00407705 eigenvalues EBANDS = 46.63271973 atomic energy EATOM = 1037.19863009 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.63472568 eV energy without entropy = -2.63064863 energy(sigma->0) = -2.63336667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3010062E-02 (-0.6113510E-04) number of electron 11.0000024 magnetization augmentation part 5.2422598 magnetization Broyden mixing: rms(total) = 0.81012E-02 rms(broyden)= 0.80986E-02 rms(prec ) = 0.10123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4810 2.5294 1.1038 0.8099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 50.42789420 Ewald energy TEWEN = -981.15271524 -Hartree energ DENC = -187.91728624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -10.84785591 PAW double counting = 1122.79060223 -1079.49994424 entropy T*S EENTRO = -0.00407381 eigenvalues EBANDS = 46.37303330 atomic energy EATOM = 1037.19863009 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.63171562 eV energy without entropy = -2.62764181 energy(sigma->0) = -2.63035768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.9346956E-05 (-0.2822819E-05) number of electron 11.0000024 magnetization augmentation part 5.2422598 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 50.42789420 Ewald energy TEWEN = -981.15271524 -Hartree energ DENC = -188.01159071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -10.84457435 PAW double counting = 1121.38939088 -1078.04247966 entropy T*S EENTRO = -0.00407593 eigenvalues EBANDS = 46.40779576 atomic energy EATOM = 1037.19863009 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.63172497 eV energy without entropy = -2.62764904 energy(sigma->0) = -2.63036632 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1249 (the norm of the test charge is 1.0000) 1 -70.6470 E-fermi : 8.4203 XC(G=0): -12.2723 alpha+bet :-13.6083 Fermi energy: 8.4203424917 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 0.7339 2.00000 2 3.7360 2.00000 3 3.7360 2.00000 4 3.7360 2.00000 5 4.7905 2.00000 6 4.7905 2.00000 7 24.6389 0.00000 8 28.2746 0.00000 9 28.2746 0.00000 10 28.2746 0.00000 k-point 2 : 0.1667 0.0000 0.0000 band No. band energies occupation 1 1.5356 2.00000 2 3.6312 2.00000 3 3.9156 2.00000 4 3.9157 2.00000 5 4.7649 2.00000 6 4.7649 2.00000 7 22.9759 0.00000 8 25.5597 0.00000 9 28.5507 0.00000 10 28.5508 0.00000 k-point 3 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 2.2385 2.00000 2 3.8493 2.00000 3 3.8494 2.00000 4 5.2174 2.00000 5 5.2175 2.00000 6 5.2223 2.00000 7 16.6280 0.00000 8 24.6159 0.00000 9 27.6644 0.00000 10 27.6645 0.00000 k-point 4 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 2.1175 2.00000 2 3.7135 2.00000 3 3.7136 2.00000 4 5.6019 2.00000 5 5.6020 2.00000 6 8.1550 2.06813 7 12.2421 -0.00000 8 23.8737 0.00000 9 26.5704 0.00000 10 26.5706 0.00000 k-point 5 : 0.1667 0.1667 0.0000 band No. band energies occupation 1 1.8081 2.00000 2 3.3186 2.00000 3 4.1528 2.00000 4 4.1528 2.00000 5 4.4567 2.00000 6 4.9829 2.00000 7 25.0566 0.00000 8 25.6759 0.00000 9 25.6759 0.00000 10 25.8716 0.00000 k-point 6 : 0.3333 0.1667 0.0000 band No. band energies occupation 1 2.6272 2.00000 2 3.3388 2.00000 3 3.9290 2.00000 4 4.3217 2.00000 5 5.3456 2.00000 6 5.7498 2.00000 7 19.2403 0.00000 8 24.0288 0.00000 9 24.4000 0.00000 10 26.2307 0.00000 k-point 7 : 0.5000 0.1667 0.0000 band No. band energies occupation 1 2.5217 2.00000 2 3.4756 2.00000 3 4.1315 2.00000 4 4.4095 2.00000 5 5.6326 2.00000 6 9.1776 -0.00000 7 13.3485 -0.00000 8 22.1955 0.00000 9 24.0868 0.00000 10 25.0959 0.00000 k-point 8 : -0.3333 0.1667 0.0000 band No. band energies occupation 1 2.6796 2.00000 2 3.5582 2.00000 3 4.1141 2.00000 4 4.3562 2.00000 5 5.1148 2.00000 6 8.0675 2.03169 7 15.2043 0.00000 8 21.0701 0.00000 9 25.4541 0.00000 10 26.5536 0.00000 k-point 9 : -0.1667 0.1667 0.0000 band No. band energies occupation 1 2.5779 2.00000 2 3.3496 2.00000 3 3.9873 2.00000 4 4.2701 2.00000 5 4.4201 2.00000 6 5.6402 2.00000 7 21.2761 0.00000 8 21.7070 0.00000 9 27.8046 0.00000 10 28.6643 0.00000 k-point 10 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 2.4652 2.00000 2 2.5600 2.00000 3 5.1660 2.00000 4 5.1660 2.00000 5 5.3675 2.00000 6 6.3765 2.00000 7 20.9438 0.00000 8 21.2679 0.00000 9 21.2679 0.00000 10 25.6782 0.00000 k-point 11 : 0.5000 0.3333 0.0000 band No. band energies occupation 1 2.3937 2.00000 2 2.6507 2.00000 3 4.8382 2.00000 4 5.0849 2.00000 5 5.6995 2.00000 6 9.8828 -0.00000 7 16.4545 0.00000 8 17.7927 0.00000 9 20.7533 0.00000 10 25.6726 0.00000 k-point 12 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 2.7583 2.00000 2 3.3541 2.00000 3 3.9754 2.00000 4 4.7488 2.00000 5 5.3241 2.00000 6 11.7605 -0.00000 7 14.4644 0.00000 8 16.1855 0.00000 9 22.9214 0.00000 10 25.4410 0.00000 k-point 13 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 2.0699 2.00000 2 2.2131 2.00000 3 5.5700 2.00000 4 5.8140 2.00000 5 5.8140 2.00000 6 10.1797 -0.00000 7 15.4124 0.00000 8 19.3034 0.00000 9 19.3034 0.00000 10 25.9824 0.00000 k-point 14 : 0.5000 0.3333 0.1667 band No. band energies occupation 1 2.9941 2.00000 2 3.0760 2.00000 3 3.7342 2.00000 4 4.9931 2.00000 5 5.1548 2.00000 6 8.3957 1.20695 7 18.2352 0.00000 8 18.2831 0.00000 9 21.6375 0.00000 10 29.1503 0.00000 k-point 15 : -0.3333 0.3333 0.1667 band No. band energies occupation 1 3.0559 2.00000 2 3.1141 2.00000 3 3.7756 2.00000 4 4.6645 2.00000 5 5.5650 2.00000 6 12.2817 -0.00000 7 13.0258 -0.00000 8 18.8712 0.00000 9 19.4928 0.00000 10 28.5973 0.00000 k-point 16 : -0.3333 0.5000 0.1667 band No. band energies occupation 1 2.5929 2.00000 2 2.7736 2.00000 3 4.3557 2.00000 4 5.0425 2.00000 5 5.8159 2.00000 6 12.5848 -0.00000 7 15.5446 0.00000 8 16.6595 0.00000 9 17.3754 0.00000 10 28.8682 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 pseudopotential strength for first ion, spin component: 1 -4.012 0.000 0.000 0.000 0.000 -4.245 0.000 0.000 0.000 -4.012 -0.000 0.000 0.000 0.000 -4.245 -0.000 0.000 -0.000 -4.001 -0.000 0.000 0.000 -0.000 -4.234 0.000 0.000 -0.000 -4.012 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -4.001 0.000 0.000 0.000 -4.245 0.000 0.000 0.000 0.000 -4.443 0.000 0.000 0.000 -4.245 -0.000 0.000 0.000 0.000 -4.443 -0.000 0.000 -0.000 -4.234 -0.000 0.000 0.000 -0.000 -4.433 0.000 0.000 -0.000 -4.245 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -4.234 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 0.000 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 total augmentation occupancy for first ion, spin component: 1 3.486 -0.000 -0.000 0.000 -0.000 -1.536 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 3.486 0.000 0.000 -0.000 -0.000 -1.536 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 3.480 0.000 -0.000 0.000 0.000 -1.394 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.486 0.000 0.000 -0.000 -0.000 -1.536 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 3.480 -0.000 0.000 0.000 0.000 -1.394 0.000 0.000 0.000 0.000 0.000 0.000 -1.536 -0.000 -0.000 -0.000 0.000 1.528 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -1.536 -0.000 -0.000 0.000 -0.000 1.528 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -1.394 0.000 0.000 0.000 -0.000 1.274 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -1.536 -0.000 -0.000 -0.000 0.000 1.528 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -1.394 0.000 0.000 0.000 -0.000 1.274 -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 2.202 -0.413 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 -0.413 0.099 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 0.178 -0.000 -0.000 -0.011 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 0.178 -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 0.178 -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 -0.011 0.000 0.000 0.001 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 -0.011 -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 -0.011 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 50.42789 50.42789 50.42789 Ewald -327.05092 -327.05092 -327.05092 0.00000 0.00000 0.00000 Hartree 62.65886 62.65886 62.65886 -0.00000 -0.00000 -0.00000 E(xc) -58.21582 -58.21582 -58.21582 -0.00003 -0.00003 -0.00003 Local 51.52312 51.52312 51.52312 0.00038 0.00038 0.00038 n-local -7.29189 -5.78568 -10.19368 1.06222 -2.08209 1.70665 augment 92.00246 92.00246 92.00247 -0.00030 -0.00030 -0.00030 Kinetic 136.49147 136.64889 137.07214 -0.46397 1.06741 -0.97797 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.3260242 0.3260242 0.3260242 0.0000000 0.0000000 0.0000000 in kB 30.9682801 30.9682801 30.9682801 0.0000000 0.0000000 0.0000000 external PRESSURE = 30.9682801 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 249.84 volume of cell : 16.87 direct lattice vectors reciprocal lattice vectors 0.000000000 2.035500050 2.035500050 -0.245639886 0.245639886 0.245639886 2.035500050 0.000000000 2.035500050 0.245639886 -0.245639886 0.245639886 2.035500050 2.035500050 0.000000000 0.245639886 0.245639886 -0.245639886 length of vectors 2.878631777 2.878631777 2.878631777 0.425460763 0.425460763 0.425460763 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E-14 0.450E-15 -.633E-14 -.558E-16 -.774E-15 0.145E-14 0.207E-23 0.538E-23 0.165E-23 -.123E-13 0.730E-14 -.118E-13 ----------------------------------------------------------------------------------------------- -.130E-14 0.450E-15 -.633E-14 -.558E-16 -.774E-15 0.145E-14 0.207E-23 0.538E-23 0.165E-23 -.123E-13 0.730E-14 -.118E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.6317249672 eV energy without entropy= -2.6276490353 energy(sigma->0) = -2.63036632 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 59.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.336 0.227 8.916 9.479 total amount of memory used by VASP MPI-rank0 31330. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 394. kBytes fftplans : 260. kBytes grid : 421. kBytes one-center: 15. kBytes wavefun : 240. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 0.342 User time (sec): 0.303 System time (sec): 0.038 Elapsed time (sec): 0.386 Maximum memory used (kb): 34040. Average memory used (kb): N/A Minor page faults: 5566 Major page faults: 0 Voluntary context switches: 38