*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name He8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 2 max.ocupied.N 1 total.electron 2.0000 valence.electron 2.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 6600 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 1 Blochl.projector.num 4 local.type Polynomial local.part.vps 1 local.cutoff 1.60000 local.origin.ratio 1.90000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 5.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 2.00000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -1.0749099856101 (Hartree) NormRD= 0.0000010295698 SCF= 2 Eeigen= -1.1431599867753 (Hartree) NormRD= 0.0000001531790 SCF= 3 Eeigen= -1.1431598943159 (Hartree) NormRD= 0.0000001870205 SCF= 4 Eeigen= -1.1431598888659 (Hartree) NormRD= 0.0000001523272 SCF= 5 Eeigen= -1.1431594635377 (Hartree) NormRD= 0.0000001503456 SCF= 6 Eeigen= -1.1431266618937 (Hartree) NormRD= 0.0000000377978 SCF= 7 Eeigen= -1.1430735274338 (Hartree) NormRD= 0.0000000050012 SCF= 8 Eeigen= -1.1430293115678 (Hartree) NormRD= 0.0000000005042 SCF= 9 Eeigen= -1.1430073618364 (Hartree) NormRD= 0.0000000000400 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.5715036809182 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1.1430073618364 Ekin = 2.7647477638009 EHart = 1.9957960372444 Exc = -0.9730451911777 Eec = -6.6246671075000 Etot = Ekin + EHart + Exc + Eec Etot = -2.8371684976324 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.57047820024592 l mu 0 1 0.07516583709341 l mu 0 2 0.38915227929778 l mu 0 3 0.89581357584359 l mu 0 4 1.57874261805430 l mu 1 0 0.11137673725041 l mu 1 1 0.38161739053113 l mu 1 2 0.82543563913053 l mu 1 3 1.43587880129549 l mu 1 4 2.21075471679788 l mu 2 0 0.24279669999547 l mu 2 1 0.61466078149597 l mu 2 2 1.15351836409431 l mu 2 3 1.85833600286626 l mu 2 4 2.72814812288417 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5