*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 22 max.ocupied.N 4 total.electron 22.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 7000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 3 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 4.30000 log.deri.RadF.calc OFF log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -178.4194387071043 -178.4194387071043 n= 2 l= 0 -19.7038552052244 -19.7038552052244 n= 2 l= 1 -16.2758893639419 -16.4875719207258 n= 3 l= 0 -2.3122192696874 -2.3122192696874 n= 3 l= 1 -1.4490760841802 -1.4736332503047 n= 3 l= 2 -0.1833211826768 -0.1850410061358 n= 4 l= 0 -0.1843808346659 -0.1843808346659 n= 4 l= 1 -0.0693475910357 -0.0704884330597 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -508.6094306683253 Ekin = 857.9104465094674 EHart = 356.8714425051720 Exc = -40.0811871497549 Eec = -2027.2270069704919 Etot = Ekin + EHart + Exc + Eec Etot = -852.5263051056074 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on *********************************************************** ** Core electron densities for PCC ** ***********************************************************