*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name E4.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 0 max.ocupied.N 1 total.electron 0.0000 valence.electron 0.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 10000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 1 Blochl.projector.num 1 local.type Polynomial local.part.vps 1 local.cutoff 0.80000 local.origin.ratio 3.00000 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 OFF pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 32.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= 0.0000000000000 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = 0.0000000000000 Ekin = 0.0000000000000 EHart = 0.0000000000000 Exc = -0.0000000000000 Eec = -0.0000000000000 Etot = Ekin + EHart + Exc + Eec Etot = -0.0000000000000 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 0.26271747796092 l mu 0 1 1.05101900819041 l mu 0 2 2.36495327806244 l mu 0 3 4.20458126044443 l mu 0 4 6.56997425578859 l mu 1 0 0.53804094538978 l mu 1 1 1.59128270304968 l mu 1 2 3.17121411349472 l mu 1 3 5.27805365058889 l mu 1 4 7.91190627825923 l mu 2 0 0.88580926669605 l mu 2 1 2.20814914195825 l mu 2 2 4.05586940113796 l mu 2 3 6.43112336130567 l mu 2 4 9.33444854454761 l mu 3 0 1.30288721304973 l mu 3 1 2.89946772399422 l mu 3 2 5.01742052882618 l mu 3 3 7.66264590686396 l mu 3 4 10.83661181195894 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5