vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.11.12 23:06:21 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Energy of formation TMOS (re-do job_930) PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 800 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-07 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 800 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = -5 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 NPAR = 4 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE Si 05Jan2001 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= 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 = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | 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 = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) POSCAR: Energy of formation TMOS (re-do job_930) 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 0.375 0.375 0.375- 2 2.35 2 2.35 2 2.35 2 2.35 2 0.625 0.625 0.625- 1 2.35 1 2.35 1 2.35 1 2.35 LATTYP: Found a face centered cubic cell. ALAT = 5.4186300000 Lattice vectors: A1 = ( 0.0000000000, 2.7093150000, 2.7093150000) A2 = ( 2.7093150000, 0.0000000000, 2.7093150000) A3 = ( 2.7093150000, 2.7093150000, 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 12 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry D_3d. The point group associated with its full space group is 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 12 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry D_3d. The point group associated with its full space group is O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 12 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 39.7748 direct lattice vectors reciprocal lattice vectors 0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493 2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493 2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493 length of vectors 3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366 position of ions in fractional coordinates (direct lattice) 0.375000000 0.375000000 0.375000000 0.625000000 0.625000000 0.625000000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 11 11 11 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) -0.016777136 0.016777136 0.016777136 0.090909091 0.000000000 0.000000000 0.016777136 -0.016777136 0.016777136 0.000000000 0.090909091 0.000000000 0.016777136 0.016777136 -0.016777136 0.000000000 0.000000000 0.090909091 Length of vectors 0.029058851 0.029058851 0.029058851 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 TETIRR: Found 201 inequivalent tetrahedra from 7986 Subroutine IBZKPT returns following result: =========================================== Found 56 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.090909 0.000000 0.000000 8.000000 0.181818 0.000000 0.000000 8.000000 0.272727 0.000000 0.000000 8.000000 0.363636 0.000000 0.000000 8.000000 0.454545 0.000000 0.000000 8.000000 0.090909 0.090909 0.000000 6.000000 0.181818 0.090909 0.000000 24.000000 0.272727 0.090909 0.000000 24.000000 0.363636 0.090909 0.000000 24.000000 0.454545 0.090909 0.000000 24.000000 -0.454545 0.090909 0.000000 24.000000 -0.363636 0.090909 0.000000 24.000000 -0.272727 0.090909 0.000000 24.000000 -0.181818 0.090909 0.000000 24.000000 -0.090909 0.090909 0.000000 12.000000 0.181818 0.181818 0.000000 6.000000 0.272727 0.181818 0.000000 24.000000 0.363636 0.181818 0.000000 24.000000 0.454545 0.181818 0.000000 24.000000 -0.454545 0.181818 0.000000 24.000000 -0.363636 0.181818 0.000000 24.000000 -0.272727 0.181818 0.000000 24.000000 -0.181818 0.181818 0.000000 12.000000 0.272727 0.272727 0.000000 6.000000 0.363636 0.272727 0.000000 24.000000 0.454545 0.272727 0.000000 24.000000 -0.454545 0.272727 0.000000 24.000000 -0.363636 0.272727 0.000000 24.000000 -0.272727 0.272727 0.000000 12.000000 0.363636 0.363636 0.000000 6.000000 0.454545 0.363636 0.000000 24.000000 -0.454545 0.363636 0.000000 24.000000 -0.363636 0.363636 0.000000 12.000000 0.454545 0.454545 0.000000 6.000000 -0.454545 0.454545 0.000000 12.000000 0.272727 0.181818 0.090909 24.000000 0.363636 0.181818 0.090909 48.000000 0.454545 0.181818 0.090909 48.000000 -0.454545 0.181818 0.090909 48.000000 0.363636 0.272727 0.090909 24.000000 0.454545 0.272727 0.090909 48.000000 -0.454545 0.272727 0.090909 48.000000 -0.363636 0.272727 0.090909 48.000000 -0.272727 0.272727 0.090909 48.000000 -0.181818 0.272727 0.090909 24.000000 0.454545 0.363636 0.090909 24.000000 -0.454545 0.363636 0.090909 48.000000 -0.363636 0.363636 0.090909 48.000000 -0.272727 0.363636 0.090909 24.000000 -0.454545 0.454545 0.090909 24.000000 -0.363636 0.454545 0.090909 24.000000 -0.454545 0.363636 0.181818 24.000000 -0.363636 0.363636 0.181818 48.000000 -0.363636 0.454545 0.181818 24.000000 -0.272727 0.454545 0.181818 24.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.016777 0.016777 0.016777 8.000000 -0.033554 0.033554 0.033554 8.000000 -0.050331 0.050331 0.050331 8.000000 -0.067109 0.067109 0.067109 8.000000 -0.083886 0.083886 0.083886 8.000000 0.000000 0.000000 0.033554 6.000000 -0.016777 0.016777 0.050331 24.000000 -0.033554 0.033554 0.067109 24.000000 -0.050331 0.050331 0.083886 24.000000 -0.067109 0.067109 0.100663 24.000000 0.100663 -0.100663 -0.067109 24.000000 0.083886 -0.083886 -0.050331 24.000000 0.067109 -0.067109 -0.033554 24.000000 0.050331 -0.050331 -0.016777 24.000000 0.033554 -0.033554 0.000000 12.000000 0.000000 0.000000 0.067109 6.000000 -0.016777 0.016777 0.083886 24.000000 -0.033554 0.033554 0.100663 24.000000 -0.050331 0.050331 0.117440 24.000000 0.117440 -0.117440 -0.050331 24.000000 0.100663 -0.100663 -0.033554 24.000000 0.083886 -0.083886 -0.016777 24.000000 0.067109 -0.067109 0.000000 12.000000 0.000000 0.000000 0.100663 6.000000 -0.016777 0.016777 0.117440 24.000000 -0.033554 0.033554 0.134217 24.000000 0.134217 -0.134217 -0.033554 24.000000 0.117440 -0.117440 -0.016777 24.000000 0.100663 -0.100663 0.000000 12.000000 0.000000 0.000000 0.134217 6.000000 -0.016777 0.016777 0.150994 24.000000 0.150994 -0.150994 -0.016777 24.000000 0.134217 -0.134217 0.000000 12.000000 0.000000 0.000000 0.167771 6.000000 0.167771 -0.167771 0.000000 12.000000 0.000000 0.033554 0.067109 24.000000 -0.016777 0.050331 0.083886 48.000000 -0.033554 0.067109 0.100663 48.000000 0.134217 -0.100663 -0.067109 48.000000 -0.000000 0.033554 0.100663 24.000000 -0.016777 0.050331 0.117440 48.000000 0.150994 -0.117440 -0.050331 48.000000 0.134217 -0.100663 -0.033554 48.000000 0.117440 -0.083886 -0.016777 48.000000 0.100663 -0.067109 -0.000000 24.000000 0.000000 0.033554 0.134217 24.000000 0.167771 -0.134217 -0.033554 48.000000 0.150994 -0.117440 -0.016777 48.000000 0.134217 -0.100663 0.000000 24.000000 0.184548 -0.150994 -0.016777 24.000000 0.167771 -0.134217 -0.000000 24.000000 0.184548 -0.117440 -0.050331 24.000000 0.167771 -0.100663 -0.033554 48.000000 0.184548 -0.117440 -0.016777 24.000000 0.167771 -0.100663 0.000000 24.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 56 k-points in BZ NKDIM = 56 number of bands NBANDS= 8 number of dos NEDOS = 301 number of ions NIONS = 2 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 8000 max r-space proj IRMAX = 1604 max aug-charges IRDMAX= 6924 dimension x,y,z NGX = 20 NGY = 20 NGZ = 20 dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40 support grid NGXF= 40 NGYF= 40 NGZF= 40 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.68, 8.68 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 17.36, 17.36 a.u. SYSTEM = Energy of formation TMOS (re-do job_930) POSCAR = Energy of formation TMOS (re-do job_930) 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 = 400.0 eV 29.40 Ry 5.42 a.u. 6.25 6.25 6.25*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 322.1 eV augmentation charge cutoff NELM = 800; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-06 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= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 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 = 0.13E+47 mass= -0.335E-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 = 28.09 Ionic Valenz ZVAL = 4.00 Atomic Wigner-Seitz radii RWIGS = 1.11 virtual crystal weights VCA = 1.00 NELECT = 8.0000 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 = -5; 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.31E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.89 134.21 Fermi-wavevector in a.u.,A,eV,Ry = 0.959184 1.812595 12.517826 0.920034 Thomas-Fermi vector in A = 2.088358 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 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 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 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 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 real space projection 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) Fermi weights with tetrahedron method with Bloechl corrections -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 39.77 direct lattice vectors reciprocal lattice vectors 0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493 2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493 2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493 length of vectors 3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.001 -0.01677714 0.01677714 0.01677714 0.006 -0.03355427 0.03355427 0.03355427 0.006 -0.05033141 0.05033141 0.05033141 0.006 -0.06710854 0.06710854 0.06710854 0.006 -0.08388568 0.08388568 0.08388568 0.006 0.00000000 0.00000000 0.03355427 0.005 -0.01677714 0.01677714 0.05033141 0.018 -0.03355427 0.03355427 0.06710854 0.018 -0.05033141 0.05033141 0.08388568 0.018 -0.06710854 0.06710854 0.10066281 0.018 0.10066281 -0.10066281 -0.06710854 0.018 0.08388568 -0.08388568 -0.05033141 0.018 0.06710854 -0.06710854 -0.03355427 0.018 0.05033141 -0.05033141 -0.01677714 0.018 0.03355427 -0.03355427 0.00000000 0.009 0.00000000 0.00000000 0.06710854 0.005 -0.01677714 0.01677714 0.08388568 0.018 -0.03355427 0.03355427 0.10066281 0.018 -0.05033141 0.05033141 0.11743995 0.018 0.11743995 -0.11743995 -0.05033141 0.018 0.10066281 -0.10066281 -0.03355427 0.018 0.08388568 -0.08388568 -0.01677714 0.018 0.06710854 -0.06710854 0.00000000 0.009 0.00000000 0.00000000 0.10066281 0.005 -0.01677714 0.01677714 0.11743995 0.018 -0.03355427 0.03355427 0.13421709 0.018 0.13421709 -0.13421709 -0.03355427 0.018 0.11743995 -0.11743995 -0.01677714 0.018 0.10066281 -0.10066281 0.00000000 0.009 0.00000000 0.00000000 0.13421709 0.005 -0.01677714 0.01677714 0.15099422 0.018 0.15099422 -0.15099422 -0.01677714 0.018 0.13421709 -0.13421709 0.00000000 0.009 0.00000000 0.00000000 0.16777136 0.005 0.16777136 -0.16777136 0.00000000 0.009 0.00000000 0.03355427 0.06710854 0.018 -0.01677714 0.05033141 0.08388568 0.036 -0.03355427 0.06710854 0.10066281 0.036 0.13421709 -0.10066281 -0.06710854 0.036 -0.00000000 0.03355427 0.10066281 0.018 -0.01677714 0.05033141 0.11743995 0.036 0.15099422 -0.11743995 -0.05033141 0.036 0.13421709 -0.10066281 -0.03355427 0.036 0.11743995 -0.08388568 -0.01677714 0.036 0.10066281 -0.06710854 -0.00000000 0.018 0.00000000 0.03355427 0.13421709 0.018 0.16777136 -0.13421709 -0.03355427 0.036 0.15099422 -0.11743995 -0.01677714 0.036 0.13421709 -0.10066281 0.00000000 0.018 0.18454849 -0.15099422 -0.01677714 0.018 0.16777136 -0.13421709 -0.00000000 0.018 0.18454849 -0.11743995 -0.05033141 0.018 0.16777136 -0.10066281 -0.03355427 0.036 0.18454849 -0.11743995 -0.01677714 0.018 0.16777136 -0.10066281 0.00000000 0.018 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.001 0.09090909 0.00000000 0.00000000 0.006 0.18181818 0.00000000 0.00000000 0.006 0.27272727 0.00000000 0.00000000 0.006 0.36363636 0.00000000 0.00000000 0.006 0.45454545 0.00000000 0.00000000 0.006 0.09090909 0.09090909 0.00000000 0.005 0.18181818 0.09090909 0.00000000 0.018 0.27272727 0.09090909 0.00000000 0.018 0.36363636 0.09090909 0.00000000 0.018 0.45454545 0.09090909 0.00000000 0.018 -0.45454545 0.09090909 0.00000000 0.018 -0.36363636 0.09090909 0.00000000 0.018 -0.27272727 0.09090909 0.00000000 0.018 -0.18181818 0.09090909 0.00000000 0.018 -0.09090909 0.09090909 0.00000000 0.009 0.18181818 0.18181818 0.00000000 0.005 0.27272727 0.18181818 0.00000000 0.018 0.36363636 0.18181818 0.00000000 0.018 0.45454545 0.18181818 0.00000000 0.018 -0.45454545 0.18181818 0.00000000 0.018 -0.36363636 0.18181818 0.00000000 0.018 -0.27272727 0.18181818 0.00000000 0.018 -0.18181818 0.18181818 0.00000000 0.009 0.27272727 0.27272727 0.00000000 0.005 0.36363636 0.27272727 0.00000000 0.018 0.45454545 0.27272727 0.00000000 0.018 -0.45454545 0.27272727 0.00000000 0.018 -0.36363636 0.27272727 0.00000000 0.018 -0.27272727 0.27272727 0.00000000 0.009 0.36363636 0.36363636 0.00000000 0.005 0.45454545 0.36363636 0.00000000 0.018 -0.45454545 0.36363636 0.00000000 0.018 -0.36363636 0.36363636 0.00000000 0.009 0.45454545 0.45454545 0.00000000 0.005 -0.45454545 0.45454545 0.00000000 0.009 0.27272727 0.18181818 0.09090909 0.018 0.36363636 0.18181818 0.09090909 0.036 0.45454545 0.18181818 0.09090909 0.036 -0.45454545 0.18181818 0.09090909 0.036 0.36363636 0.27272727 0.09090909 0.018 0.45454545 0.27272727 0.09090909 0.036 -0.45454545 0.27272727 0.09090909 0.036 -0.36363636 0.27272727 0.09090909 0.036 -0.27272727 0.27272727 0.09090909 0.036 -0.18181818 0.27272727 0.09090909 0.018 0.45454545 0.36363636 0.09090909 0.018 -0.45454545 0.36363636 0.09090909 0.036 -0.36363636 0.36363636 0.09090909 0.036 -0.27272727 0.36363636 0.09090909 0.018 -0.45454545 0.45454545 0.09090909 0.018 -0.36363636 0.45454545 0.09090909 0.018 -0.45454545 0.36363636 0.18181818 0.018 -0.36363636 0.36363636 0.18181818 0.036 -0.36363636 0.45454545 0.18181818 0.018 -0.27272727 0.45454545 0.18181818 0.018 position of ions in fractional coordinates (direct lattice) 0.37500000 0.37500000 0.37500000 0.62500000 0.62500000 0.62500000 position of ions in cartesian coordinates (Angst): 2.03198625 2.03198625 2.03198625 3.38664375 3.38664375 3.38664375 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 725 k-point 2 : 0.0909 0.0000 0.0000 plane waves: 728 k-point 3 : 0.1818 0.0000 0.0000 plane waves: 718 k-point 4 : 0.2727 0.0000 0.0000 plane waves: 727 k-point 5 : 0.3636 0.0000 0.0000 plane waves: 736 k-point 6 : 0.4545 0.0000 0.0000 plane waves: 724 k-point 7 : 0.0909 0.0909 0.0000 plane waves: 721 k-point 8 : 0.1818 0.0909 0.0000 plane waves: 718 k-point 9 : 0.2727 0.0909 0.0000 plane waves: 721 k-point 10 : 0.3636 0.0909 0.0000 plane waves: 723 k-point 11 : 0.4545 0.0909 0.0000 plane waves: 724 k-point 12 : -0.4545 0.0909 0.0000 plane waves: 725 k-point 13 : -0.3636 0.0909 0.0000 plane waves: 730 k-point 14 : -0.2727 0.0909 0.0000 plane waves: 729 k-point 15 : -0.1818 0.0909 0.0000 plane waves: 728 k-point 16 : -0.0909 0.0909 0.0000 plane waves: 719 k-point 17 : 0.1818 0.1818 0.0000 plane waves: 717 k-point 18 : 0.2727 0.1818 0.0000 plane waves: 721 k-point 19 : 0.3636 0.1818 0.0000 plane waves: 722 k-point 20 : 0.4545 0.1818 0.0000 plane waves: 722 k-point 21 : -0.4545 0.1818 0.0000 plane waves: 724 k-point 22 : -0.3636 0.1818 0.0000 plane waves: 718 k-point 23 : -0.2727 0.1818 0.0000 plane waves: 725 k-point 24 : -0.1818 0.1818 0.0000 plane waves: 728 k-point 25 : 0.2727 0.2727 0.0000 plane waves: 721 k-point 26 : 0.3636 0.2727 0.0000 plane waves: 718 k-point 27 : 0.4545 0.2727 0.0000 plane waves: 724 k-point 28 : -0.4545 0.2727 0.0000 plane waves: 717 k-point 29 : -0.3636 0.2727 0.0000 plane waves: 718 k-point 30 : -0.2727 0.2727 0.0000 plane waves: 724 k-point 31 : 0.3636 0.3636 0.0000 plane waves: 717 k-point 32 : 0.4545 0.3636 0.0000 plane waves: 726 k-point 33 : -0.4545 0.3636 0.0000 plane waves: 721 k-point 34 : -0.3636 0.3636 0.0000 plane waves: 720 k-point 35 : 0.4545 0.4545 0.0000 plane waves: 732 k-point 36 : -0.4545 0.4545 0.0000 plane waves: 720 k-point 37 : 0.2727 0.1818 0.0909 plane waves: 717 k-point 38 : 0.3636 0.1818 0.0909 plane waves: 720 k-point 39 : 0.4545 0.1818 0.0909 plane waves: 723 k-point 40 : -0.4545 0.1818 0.0909 plane waves: 727 k-point 41 : 0.3636 0.2727 0.0909 plane waves: 721 k-point 42 : 0.4545 0.2727 0.0909 plane waves: 721 k-point 43 : -0.4545 0.2727 0.0909 plane waves: 721 k-point 44 : -0.3636 0.2727 0.0909 plane waves: 721 k-point 45 : -0.2727 0.2727 0.0909 plane waves: 716 k-point 46 : -0.1818 0.2727 0.0909 plane waves: 726 k-point 47 : 0.4545 0.3636 0.0909 plane waves: 721 k-point 48 : -0.4545 0.3636 0.0909 plane waves: 725 k-point 49 : -0.3636 0.3636 0.0909 plane waves: 717 k-point 50 : -0.2727 0.3636 0.0909 plane waves: 723 k-point 51 : -0.4545 0.4545 0.0909 plane waves: 722 k-point 52 : -0.3636 0.4545 0.0909 plane waves: 724 k-point 53 : -0.4545 0.3636 0.1818 plane waves: 725 k-point 54 : -0.3636 0.3636 0.1818 plane waves: 725 k-point 55 : -0.3636 0.4545 0.1818 plane waves: 724 k-point 56 : -0.2727 0.4545 0.1818 plane waves: 721 maximum and minimum number of plane-waves per node : 736 716 maximum number of plane-waves: 736 maximum index in each direction: IXMAX= 6 IYMAX= 6 IZMAX= 6 IXMIN= -6 IYMIN= -6 IZMIN= -6 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 28 to avoid them WARNING: aliasing errors must be expected set NGY to 28 to avoid them WARNING: aliasing errors must be expected set NGZ to 28 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 33325. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 257. kBytes fftplans : 595. kBytes grid : 1120. kBytes one-center: 6. kBytes wavefun : 1347. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 13 NGY = 13 NGZ = 13 (NGX = 40 NGY = 40 NGZ = 40) gives a total of 2197 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 8.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1464 Maximum index for augmentation-charges 1649 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.519 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- BZINTS: Fermi energy: 9.588094; 8.000000 electrons Band energy: 0.189430E+02; BLOECHL correction: -0.174014 eigenvalue-minimisations : 912 total energy-change (2. order) : 0.5119330E+01 (-0.2946871E+03) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -10.90691424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.57707932 PAW double counting = 176.24759923 -141.06103558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 18.94302206 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.11932996 eV energy without entropy = 5.11932996 energy(sigma->0) = 5.11932996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- BZINTS: Fermi energy: 5.437829; 8.000000 electrons Band energy: 0.299226E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.1595076E+02 (-0.1564427E+02) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -10.90691424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.57707932 PAW double counting = 176.24759923 -141.06103558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 2.99225876 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.83143334 eV energy without entropy = -10.83143334 energy(sigma->0) = -10.83143334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- BZINTS: Fermi energy: 5.328536; 8.000000 electrons Band energy: 0.279990E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1923613E+00 (-0.1923613E+00) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -10.90691424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.57707932 PAW double counting = 176.24759923 -141.06103558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 2.79989751 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.02379460 eV energy without entropy = -11.02379460 energy(sigma->0) = -11.02379460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- BZINTS: Fermi energy: 5.328143; 8.000000 electrons Band energy: 0.279916E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1432 total energy-change (2. order) :-0.7369300E-03 (-0.7369300E-03) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -10.90691424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.57707932 PAW double counting = 176.24759923 -141.06103558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 2.79916058 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.02453153 eV energy without entropy = -11.02453153 energy(sigma->0) = -11.02453153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- BZINTS: Fermi energy: 5.328229; 8.000000 electrons Band energy: 0.279916E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.4545192E-06 (-0.4552718E-06) number of electron 8.0000005 magnetization augmentation part -0.4712014 magnetization Broyden mixing: rms(total) = 0.49221E+00 rms(broyden)= 0.49221E+00 rms(prec ) = 0.96120E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -10.90691424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.57707932 PAW double counting = 176.24759923 -141.06103558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 2.79916012 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.02453198 eV energy without entropy = -11.02453198 energy(sigma->0) = -11.02453198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- BZINTS: Fermi energy: 5.560185; 8.000000 electrons Band energy: 0.430899E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1275067E+00 (-0.8487686E-02) number of electron 8.0000005 magnetization augmentation part -0.4652348 magnetization Broyden mixing: rms(total) = 0.30146E+00 rms(broyden)= 0.30146E+00 rms(prec ) = 0.57072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5700 2.5700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -12.41460916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -18.33833436 PAW double counting = 382.60466743 -347.53148148 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 4.30899447 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.89702528 eV energy without entropy = -10.89702528 energy(sigma->0) = -10.89702528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- BZINTS: Fermi energy: 5.905487; 8.000000 electrons Band energy: 0.656912E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.5775457E-01 (-0.1592878E-01) number of electron 8.0000005 magnetization augmentation part -0.4579858 magnetization Broyden mixing: rms(total) = 0.19775E-01 rms(broyden)= 0.19775E-01 rms(prec ) = 0.42570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0748 1.7699 2.3797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.86687531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.94158131 PAW double counting = 877.59688531 -842.67055360 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.56911639 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.83927072 eV energy without entropy = -10.83927072 energy(sigma->0) = -10.83927072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- BZINTS: Fermi energy: 5.888648; 8.000000 electrons Band energy: 0.646647E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1050835E-02 (-0.4014041E-03) number of electron 8.0000005 magnetization augmentation part -0.4589769 magnetization Broyden mixing: rms(total) = 0.74378E-02 rms(broyden)= 0.74378E-02 rms(prec ) = 0.13187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2601 2.8469 1.9666 1.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.79287721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.94129487 PAW double counting = 890.60097853 -855.64733763 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.46647182 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.84032155 eV energy without entropy = -10.84032155 energy(sigma->0) = -10.84032155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- BZINTS: Fermi energy: 5.892971; 8.000000 electrons Band energy: 0.649843E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.1880767E-03 (-0.1875778E-04) number of electron 8.0000005 magnetization augmentation part -0.4590922 magnetization Broyden mixing: rms(total) = 0.58162E-02 rms(broyden)= 0.58162E-02 rms(prec ) = 0.67054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1133 0.9360 2.5707 2.5707 2.3757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.83562862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.93285339 PAW double counting = 893.28023462 -858.32443329 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.49843324 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.84050963 eV energy without entropy = -10.84050963 energy(sigma->0) = -10.84050963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- BZINTS: Fermi energy: 5.894105; 8.000000 electrons Band energy: 0.650515E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2623454E-04 (-0.3199775E-05) number of electron 8.0000005 magnetization augmentation part -0.4590738 magnetization Broyden mixing: rms(total) = 0.11068E-02 rms(broyden)= 0.11068E-02 rms(prec ) = 0.11781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9060 2.8875 2.4296 2.0721 1.0705 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.84294161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.93255308 PAW double counting = 881.14004350 -846.18396904 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.50514656 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.84053586 eV energy without entropy = -10.84053586 energy(sigma->0) = -10.84053586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- BZINTS: Fermi energy: 5.893202; 8.000000 electrons Band energy: 0.650340E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1488 total energy-change (2. order) : 0.3811773E-06 (-0.5368644E-07) number of electron 8.0000005 magnetization augmentation part -0.4590915 magnetization Broyden mixing: rms(total) = 0.23153E-03 rms(broyden)= 0.23153E-03 rms(prec ) = 0.43941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1483 3.1968 3.0319 2.5077 2.2338 0.9841 0.9355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.84162179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.93257153 PAW double counting = 882.83377036 -847.87724906 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.50339873 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.84053548 eV energy without entropy = -10.84053548 energy(sigma->0) = -10.84053548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- BZINTS: Fermi energy: 5.893594; 8.000000 electrons Band energy: 0.650494E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 976 total energy-change (2. order) :-0.3049403E-06 (-0.5641428E-07) number of electron 8.0000005 magnetization augmentation part -0.4590809 magnetization Broyden mixing: rms(total) = 0.11298E-03 rms(broyden)= 0.11298E-03 rms(prec ) = 0.11755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9096 3.2321 2.6885 2.4860 2.2327 0.9846 0.9846 0.7589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.84315717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.93257795 PAW double counting = 882.74334761 -847.78682483 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.50493875 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.84053579 eV energy without entropy = -10.84053579 energy(sigma->0) = -10.84053579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- BZINTS: Fermi energy: 5.893440; 8.000000 electrons Band energy: 0.650490E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1299293E-07 (-0.2153482E-09) number of electron 8.0000005 magnetization augmentation part -0.4590809 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 3.38536887 Ewald energy TEWEN = -229.04312351 -Hartree energ DENC = -14.84310882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -17.93257641 PAW double counting = 882.57124865 -847.61473266 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.50489563 atomic energy EATOM = 206.13149246 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.84053580 eV energy without entropy = -10.84053580 energy(sigma->0) = -10.84053580 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 (the norm of the test charge is 1.0000) 1 -83.1728 2 -83.1728 E-fermi : 5.8934 XC(G=0): -9.4353 alpha+bet :-12.0601 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -6.1102 2.00000 2 5.8937 2.00000 3 5.8937 2.00000 4 5.8937 2.00000 5 8.4623 0.00000 6 8.4623 0.00000 7 8.4623 0.00000 8 9.3452 0.00000 k-point 2 : 0.0909 0.0000 0.0000 band No. band energies occupation 1 -6.0013 2.00000 2 4.9077 2.00000 3 5.7249 2.00000 4 5.7249 2.00000 5 8.5059 0.00000 6 8.7110 0.00000 7 8.7110 0.00000 8 10.1088 0.00000 k-point 3 : 0.1818 0.0000 0.0000 band No. band energies occupation 1 -5.6787 2.00000 2 3.2228 2.00000 3 5.3820 2.00000 4 5.3820 2.00000 5 8.2112 0.00000 6 9.1871 0.00000 7 9.1871 0.00000 8 11.6841 0.00000 k-point 4 : 0.2727 0.0000 0.0000 band No. band energies occupation 1 -5.1589 2.00000 2 1.5531 2.00000 3 5.0568 2.00000 4 5.0568 2.00000 5 7.8686 0.00000 6 9.4311 0.00000 7 9.4311 0.00000 8 13.2290 0.00000 k-point 5 : 0.3636 0.0000 0.0000 band No. band energies occupation 1 -4.4929 2.00000 2 0.0866 2.00000 3 4.8243 2.00000 4 4.8243 2.00000 5 7.6102 0.00000 6 9.3622 0.00000 7 9.3622 0.00000 8 13.8078 0.00000 k-point 6 : 0.4545 0.0000 0.0000 band No. band energies occupation 1 -3.8753 2.00000 2 -0.9388 2.00000 3 4.7059 2.00000 4 4.7059 2.00000 5 7.4754 0.00000 6 9.2493 0.00000 7 9.2493 0.00000 8 13.6591 0.00000 k-point 7 : 0.0909 0.0909 0.0000 band No. band energies occupation 1 -5.9648 2.00000 2 5.0981 2.00000 3 5.3949 2.00000 4 5.3949 2.00000 5 8.1399 0.00000 6 9.1397 0.00000 7 9.1397 0.00000 8 10.0631 0.00000 k-point 8 : 0.1818 0.0909 0.0000 band No. band energies occupation 1 -5.7126 2.00000 2 3.7285 2.00000 3 4.9948 2.00000 4 5.1853 2.00000 5 8.1782 0.00000 6 9.2274 0.00000 7 9.7370 0.00000 8 10.9107 0.00000 k-point 9 : 0.2727 0.0909 0.0000 band No. band energies occupation 1 -5.2561 2.00000 2 2.0958 2.00000 3 4.6738 2.00000 4 4.8110 2.00000 5 8.3193 0.00000 6 9.2089 0.00000 7 10.0856 0.00000 8 11.2597 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8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 18.406 25.679 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 25.679 35.832 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 4.178 -0.000 -0.000 7.785 -0.000 -0.000 -0.000 -0.000 -0.000 4.178 -0.000 -0.000 7.785 -0.000 -0.000 -0.000 -0.000 -0.000 4.178 -0.000 -0.000 7.785 -0.000 -0.000 7.785 -0.000 -0.000 14.517 -0.000 -0.000 -0.000 -0.000 -0.000 7.785 -0.000 -0.000 14.517 -0.000 -0.000 -0.000 -0.000 -0.000 7.785 -0.000 -0.000 14.517 total augmentation occupancy for first ion, spin component: 1 5.764 -2.194 -0.000 -0.000 0.000 0.000 0.000 0.000 -2.194 0.950 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 3.011 -0.000 0.000 -0.681 0.000 0.000 -0.000 0.000 -0.000 3.011 0.000 0.000 -0.681 -0.000 0.000 0.000 0.000 0.000 3.011 0.000 -0.000 -0.681 0.000 0.000 -0.681 0.000 -0.000 0.163 -0.000 0.000 0.000 0.000 0.000 -0.681 -0.000 -0.000 0.163 -0.000 0.000 0.000 -0.000 -0.000 -0.681 -0.000 -0.000 0.163 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 3.38537 3.38537 3.38537 Ewald -76.34774 -76.34774 -76.34774 0.00000 0.00000 0.00000 Hartree 4.94768 4.94768 4.94768 0.00000 0.00000 0.00000 E(xc) -25.40606 -25.40606 -25.40606 -0.00000 -0.00000 -0.00000 Local -29.13683 -29.13683 -29.13683 0.00002 0.00002 0.00002 n-local 79.00629 80.40216 74.63620 2.24188 -1.32090 0.56012 augment -11.65745 -11.65745 -11.65745 -0.00002 -0.00002 -0.00002 Kinetic 59.06201 56.23868 55.34967 3.57382 -0.62836 1.03836 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.6833152 0.6833152 0.6833152 0.0000000 -0.0000000 0.0000000 in kB 27.5247347 27.5247347 27.5247347 0.0000000 -0.0000000 0.0000000 external PRESSURE = 27.5247347 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 39.77 direct lattice vectors reciprocal lattice vectors 0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493 2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493 2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493 length of vectors 3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.761E-06 0.761E-06 0.769E-06 -.636E-15 0.118E-14 -.666E-15 0.118E-15 0.763E-16 0.114E-15 0.133E-09 0.133E-09 0.133E-09 -.761E-06 -.761E-06 -.769E-06 0.919E-15 -.893E-15 -.385E-16 -.173E-16 -.125E-15 -.108E-15 -.133E-09 -.133E-09 -.133E-09 ----------------------------------------------------------------------------------------------- 0.281E-13 0.594E-14 0.296E-13 0.283E-15 0.287E-15 -.705E-15 0.101E-15 -.486E-16 0.694E-17 0.310E-15 -.110E-14 -.446E-15 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.03199 2.03199 2.03199 -0.000000 0.000000 0.000000 3.38664 3.38664 3.38664 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 = -10.8405357994 eV energy without entropy= -10.8405357994 energy(sigma->0) = -10.84053580 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- BZINTS: Fermi energy: 5.285235; 8.000000 electrons Band energy: 0.293600E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.1695344E-01 (-0.5133758E-01) number of electron 7.9999997 magnetization augmentation part -0.4623550 magnetization free energy = -0.108574892244E+02 energy without entropy= -0.108574892244E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- BZINTS: Fermi energy: 5.338458; 8.000000 electrons Band energy: 0.327796E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1200 total energy-change (2. order) : 0.8691391E-02 (-0.7359739E-03) number of electron 7.9999997 magnetization augmentation part -0.4609718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5401 2.5401 free energy = -0.108487978339E+02 energy without entropy= -0.108487978339E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- BZINTS: Fermi energy: 5.407522; 8.000000 electrons Band energy: 0.372973E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.4570979E-02 (-0.9551886E-03) number of electron 7.9999997 magnetization augmentation part -0.4580713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 2.2690 0.4928 free energy = -0.108442268548E+02 energy without entropy= -0.108442268548E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- BZINTS: Fermi energy: 5.406260; 8.000000 electrons Band energy: 0.371988E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.3277707E-05 (-0.9869756E-05) number of electron 7.9999997 magnetization augmentation part -0.4580776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9410 2.6498 1.5272 1.6461 free energy = -0.108442301325E+02 energy without entropy= -0.108442301325E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- BZINTS: Fermi energy: 5.405644; 8.000000 electrons Band energy: 0.371596E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1593670E-04 (-0.2521225E-05) number of electron 7.9999997 magnetization augmentation part -0.4580405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7389 2.6903 2.2450 1.0102 1.0102 free energy = -0.108442141958E+02 energy without entropy= -0.108442141958E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- BZINTS: Fermi energy: 5.405601; 8.000000 electrons Band energy: 0.371549E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4277108E-06 (-0.2995893E-07) number of electron 7.9999997 magnetization augmentation part -0.4580464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8522 2.5609 2.1995 2.1995 1.3357 0.9653 free energy = -0.108442146235E+02 energy without entropy= -0.108442146235E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- BZINTS: Fermi energy: 5.405831; 8.000000 electrons Band energy: 0.371709E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3651787E-06 (-0.3986995E-07) number of electron 7.9999997 magnetization augmentation part -0.4580386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8539 3.1355 2.6829 2.1742 0.9371 1.0970 1.0970 free energy = -0.108442149887E+02 energy without entropy= -0.108442149887E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- BZINTS: Fermi energy: 5.405805; 8.000000 electrons Band energy: 0.371690E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1830904E-07 (-0.1419221E-08) number of electron 7.9999997 magnetization augmentation part -0.4580386 magnetization free energy = -0.108442149704E+02 energy without entropy= -0.108442149704E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 (the norm of the test charge is 1.0000) 1 -83.7175 2 -83.7175 E-fermi : 5.4058 XC(G=0): -9.2440 alpha+bet :-11.4829 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -6.2662 2.00000 2 5.4056 2.00000 3 5.4056 2.00000 4 5.4056 2.00000 5 7.9531 0.00000 6 7.9531 0.00000 7 7.9531 0.00000 8 8.2977 0.00000 k-point 2 : 0.0909 0.0000 0.0000 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0.00000 0.00000 0.00000 E(xc) -25.12399 -25.12399 -25.12399 -0.00000 -0.00000 -0.00000 Local -29.82515 -29.82515 -29.82515 0.00002 0.00002 0.00002 n-local 78.04423 79.42813 73.71850 2.13910 -1.24558 0.51759 augment -11.64798 -11.64798 -11.64798 -0.00002 -0.00002 -0.00002 Kinetic 57.92438 55.50710 53.87070 3.57135 -0.71283 1.03165 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.5093435 -0.5093435 -0.5093435 0.0000000 0.0000000 0.0000000 in kB -19.5349909 -19.5349909 -19.5349909 0.0000000 0.0000000 0.0000000 external PRESSURE = -19.5349909 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 41.77 direct lattice vectors reciprocal lattice vectors 0.000000000 2.753971199 2.753971199 -0.181556002 0.181556002 0.181556002 2.753971199 -0.000000000 2.753971199 0.181556002 -0.181556002 0.181556002 2.753971199 2.753971199 -0.000000000 0.181556002 0.181556002 -0.181556002 length of vectors 3.894703421 3.894703421 3.894703421 0.314464220 0.314464220 0.314464220 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.904E-06 0.904E-06 0.962E-06 0.746E-14 0.280E-14 0.309E-14 0.278E-16 -.114E-15 -.937E-16 0.249E-09 0.249E-09 0.249E-09 -.904E-06 -.904E-06 -.962E-06 -.747E-14 -.269E-14 -.330E-14 0.000E+00 0.694E-17 0.694E-16 -.249E-09 -.249E-09 -.249E-09 ----------------------------------------------------------------------------------------------- 0.330E-13 0.788E-14 0.302E-13 -.128E-16 0.104E-15 -.212E-15 0.278E-16 -.108E-15 -.243E-16 -.977E-15 0.602E-15 0.119E-14 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.06548 2.06548 2.06548 0.000000 -0.000000 -0.000000 3.44246 3.44246 3.44246 -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 = -10.8442149704 eV energy without entropy= -10.8442149704 energy(sigma->0) = -10.84421497 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.3679171E-02-0.368E-02 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.3713981E+01 0.371E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.003679 1 .order -0.004301 -0.033788 0.025186 (g-gl).g = 0.338E-01 g.g = 0.338E-01 gl.gl = 0.000E+00 g(Force) = 0.344E-44 g(Stress)= 0.338E-01 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.55732 (harmonic = 0.57293) maximal distance =0.00000000 next E = -10.849844 (d E = -0.00931) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- BZINTS: Fermi energy: 5.671316; 8.000000 electrons Band energy: 0.527440E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.8151345E-02 (-0.1027086E-01) number of electron 8.0000001 magnetization augmentation part -0.4564757 magnetization free energy = -0.108523663341E+02 energy without entropy= -0.108523663341E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- BZINTS: Fermi energy: 5.647854; 8.000000 electrons Band energy: 0.512238E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1232 total energy-change (2. order) : 0.1705637E-02 (-0.1447725E-03) number of electron 8.0000001 magnetization augmentation part -0.4571083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5013 2.5013 free energy = -0.108506606976E+02 energy without entropy= -0.108506606976E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- BZINTS: Fermi energy: 5.616695; 8.000000 electrons Band energy: 0.492450E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.8801532E-03 (-0.1874395E-03) number of electron 8.0000001 magnetization augmentation part -0.4583897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 2.2654 0.4407 free energy = -0.108497805444E+02 energy without entropy= -0.108497805444E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- BZINTS: Fermi energy: 5.617851; 8.000000 electrons Band energy: 0.492854E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.2058337E-05 (-0.1895248E-05) number of electron 8.0000001 magnetization augmentation part -0.4583868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9488 2.6416 1.6024 1.6024 free energy = -0.108497826027E+02 energy without entropy= -0.108497826027E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- BZINTS: Fermi energy: 5.618184; 8.000000 electrons Band energy: 0.493083E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.3277062E-05 (-0.4810735E-06) number of electron 8.0000001 magnetization augmentation part -0.4584036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7350 2.6766 2.2380 1.0127 1.0127 free energy = -0.108497858798E+02 energy without entropy= -0.108497858798E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- BZINTS: Fermi energy: 5.618193; 8.000000 electrons Band energy: 0.493097E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1332816E-06 (-0.5562548E-08) number of electron 8.0000001 magnetization augmentation part -0.4584011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8385 2.5810 2.1668 2.0423 1.4321 0.9703 free energy = -0.108497857465E+02 energy without entropy= -0.108497857465E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- BZINTS: Fermi energy: 5.618091; 8.000000 electrons Band energy: 0.493027E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 856 total energy-change (2. order) :-0.6983885E-07 (-0.7372805E-08) number of electron 8.0000001 magnetization augmentation part -0.4584011 magnetization free energy = -0.108497858163E+02 energy without entropy= -0.108497858163E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 (the norm of the test 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 3.29376 3.29376 3.29376 Ewald -75.65279 -75.65279 -75.65279 0.00000 0.00000 0.00000 Hartree 5.05662 5.05662 5.05662 0.00000 0.00000 0.00000 E(xc) -25.24661 -25.24661 -25.24661 -0.00000 -0.00000 -0.00000 Local -29.51807 -29.51807 -29.51807 0.00002 0.00002 0.00002 n-local 78.45085 79.83972 74.10688 2.18318 -1.27813 0.53606 augment -11.65006 -11.65006 -11.65006 -0.00002 -0.00002 -0.00002 Kinetic 58.41746 55.82413 54.51369 3.57221 -0.67594 1.03422 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.0004416 0.0004416 0.0004416 0.0000000 -0.0000000 0.0000000 in kB 0.0173076 0.0173076 0.0173076 0.0000000 -0.0000000 0.0000000 external PRESSURE = 0.0173076 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 40.88 direct lattice vectors reciprocal lattice vectors 0.000000000 2.734202812 2.734202812 -0.182868658 0.182868658 0.182868658 2.734202812 -0.000000000 2.734202812 0.182868658 -0.182868658 0.182868658 2.734202812 2.734202812 -0.000000000 0.182868658 0.182868658 -0.182868658 length of vectors 3.866746699 3.866746699 3.866746699 0.316737807 0.316737807 0.316737807 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.880E-06 0.880E-06 0.934E-06 -.761E-14 -.616E-14 -.453E-14 0.729E-16 0.347E-17 0.451E-16 -.623E-09 -.623E-09 -.623E-09 -.880E-06 -.880E-06 -.934E-06 0.730E-14 0.591E-14 0.493E-14 -.312E-16 -.139E-16 0.139E-16 0.623E-09 0.623E-09 0.623E-09 ----------------------------------------------------------------------------------------------- 0.298E-13 0.834E-14 0.202E-13 -.304E-15 -.254E-15 0.395E-15 0.416E-16 -.104E-16 0.590E-16 0.761E-15 -.917E-15 -.409E-16 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.05065 2.05065 2.05065 -0.000000 -0.000000 -0.000000 3.41775 3.41775 3.41775 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 = -10.8497858163 eV energy without entropy= -10.8497858163 energy(sigma->0) = -10.84978582 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.5570846E-02-0.557E-02 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1629138E+01-0.163E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 28.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.725 0.920 0.060 1.705 2 0.725 0.920 0.060 1.705 -------------------------------------------------- tot 1.45 1.84 0.12 3.41 BZINTS: Fermi energy: 5.618091; 8.000000 electrons Band energy: 0.493027E+01; BLOECHL correction: 0.000000 total amount of memory used by VASP MPI-rank0 33325. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 257. kBytes fftplans : 595. kBytes grid : 1120. kBytes one-center: 6. kBytes wavefun : 1347. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 19.068 User time (sec): 11.013 System time (sec): 8.055 Elapsed time (sec): 33.989 Maximum memory used (kb): 339396. Average memory used (kb): N/A Minor page faults: 82781 Major page faults: 0 Voluntary context switches: 166542