*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name He6.0 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 2.079 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 6.00000 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= -1.0747371796947 (Hartree) NormRD= 0.0000008039765 SCF= 2 Eeigen= -1.1430007806995 (Hartree) NormRD= 0.0000037338659 SCF= 3 Eeigen= -1.1429985128174 (Hartree) NormRD= 0.0000000644529 SCF= 4 Eeigen= -1.1429974827694 (Hartree) NormRD= 0.0000000618597 SCF= 5 Eeigen= -1.1429701411715 (Hartree) NormRD= 0.0000000587513 SCF= 6 Eeigen= -1.1424423819207 (Hartree) NormRD= 0.0000000186244 SCF= 7 Eeigen= -1.1421335679597 (Hartree) NormRD= 0.0000000027845 SCF= 8 Eeigen= -1.1420796143566 (Hartree) NormRD= 0.0000000000669 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.5710398071783 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1.1420796143566 Ekin = 2.7658920561485 EHart = 1.9966780435943 Exc = -0.9733895245018 Eec = -6.6261964411191 Etot = Ekin + EHart + Exc + Eec Etot = -2.8370158658782 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.56970085040839 l mu 0 1 0.16742624951727 l mu 0 2 0.77797115150076 l mu 0 3 1.72117927497714 l mu 0 4 2.97751971867879 l mu 1 0 0.19179984520826 l mu 1 1 0.69331095459003 l mu 1 2 1.50156251377105 l mu 1 3 2.60722385695262 l mu 1 4 4.00596703086614 l mu 2 0 0.42374416436319 l mu 2 1 1.10077748691741 l mu 2 2 2.07905425197165 l mu 2 3 3.35554198616750 l mu 2 4 4.92897165387957 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5