*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sb_CA19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sb_CA19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 51 max.occupied.N 5 total.electron 51.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 70 # 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 0.700 # 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 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 80 # 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 0.5 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # 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 -1110.5044405627009 -1110.5044405627009 n= 2 l= 0 -168.8459721512471 -168.8459721512471 n= 2 l= 1 -148.7880648890756 -158.0073799017708 n= 3 l= 0 -33.0606976674788 -33.0606976674788 n= 3 l= 1 -26.9321446747694 -28.6319421379390 n= 3 l= 2 -18.7329732175201 -19.0860438416646 n= 4 l= 0 -5.4311436209977 -5.4311436209977 n= 4 l= 1 -3.6151578033637 -3.9327302407612 n= 4 l= 2 -1.2013160073216 -1.2469815479260 n= 5 l= 0 -0.4767862748739 -0.4767862748739 n= 5 l= 1 -0.1741038674091 -0.1971232052907 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3948.2537531788475 Ekin = 6867.4273899299797 EHart = 2594.5651675996473 Exc = -165.5405455669834 Eec = -15785.2587621156144 Etot = Ekin + EHart + Exc + Eec Etot = -6488.8067501529713 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1006.8759869750 1006.8759869750 L=0, dif of log deris for semi local = 5.4472621566 5.4472621566 L=1, dif of log deris for all electrons = 27.3698779221 3.4987903315 L=1, dif of log deris for semi local = 291.3898598194 37.3206603108 L=2, dif of log deris for all electrons = 5.7158629226 888.1884287231 L=2, dif of log deris for semi local = 32.6063199432 28276.9304903683 L=3, dif of log deris for all electrons = 25.3719797785 117.8875975856 L=3, dif of log deris for semi local = 67.0199683648 260.2352537016 *********************************************************** ** Core electron densities for PCC ** ***********************************************************