*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Fe_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Fe_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 26 max.occupied.N 4 total.electron 26.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.400 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smalleset_cutoff_vps local.origin.ratio 2.50 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 90 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.25 # default=1.0 pcc.ratio.origin 3.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 5 # default=7 radial.cutoff.pao 15.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 55.000 # default=20.000 (Hartree) num.of.partition 1400 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -256.8389946248105 -256.8389946248105 n= 2 l= 0 -29.9812288185921 -29.9812288185921 n= 2 l= 1 -25.3827808625338 -25.8409157043588 n= 3 l= 0 -3.3591126928386 -3.3591126928386 n= 3 l= 1 -2.0970504995405 -2.1531587160269 n= 3 l= 2 -0.1985123058788 -0.2037769704958 n= 4 l= 0 -0.1741454657422 -0.1741454657422 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -748.3490479666931 Ekin = 1290.8197888708901 EHart = 540.8865253065150 Exc = -55.7157430910313 Eec = -3048.8223612772167 Etot = Ekin + EHart + Exc + Eec Etot = -1272.8317901908429 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 37318116.0789025873 37318116.0789025873 L=0, dif of log deris for semi local = 3769.3942070834 3769.3942070834 L=1, dif of log deris for all electrons = 0.0658988280 0.0078520020 L=1, dif of log deris for semi local = 0.7101588710 7.2361520544 L=2, dif of log deris for all electrons = 44026.9459418553 61.7838762729 L=2, dif of log deris for semi local = 209314.1314374117 9638.9715833596 L=3, dif of log deris for all electrons = 9.2307433725 9.7134103396 L=3, dif of log deris for semi local = 0.0062524848 0.0062926011 *********************************************************** ** Core electron densities for PCC ** ***********************************************************