*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name E11.0 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 2.565 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 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 0.04208358834440 l mu 0 1 0.16835991224546 l mu 0 2 0.37883725683797 l mu 0 3 0.67352721600149 l mu 0 4 1.05244567710595 l mu 1 0 0.08619456303644 l mu 1 1 0.25493723708709 l mu 1 2 0.50806930988236 l mu 1 3 0.84562912264313 l mu 1 4 1.26763852903079 l mu 2 0 0.14191627116231 l mu 2 1 0.35379911508459 l mu 2 2 0.64987911487298 l mu 2 3 1.03050459912877 l mu 2 4 1.49576637620524 l mu 3 0 0.20874706531777 l mu 3 1 0.46460227139138 l mu 3 2 0.80403049737261 l mu 3 3 1.22798057146699 l mu 3 4 1.73669255897033 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5