*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name E5.5 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 2.015 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 5.50000 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 0.17348798926547 l mu 0 1 0.69405170427604 l mu 0 2 1.56172371700556 l mu 0 3 2.77654701735463 l mu 0 4 4.33857582681454 l mu 1 0 0.35530765340716 l mu 1 1 1.05085103340862 l mu 1 2 2.09421856533513 l mu 1 3 3.48555895411736 l mu 1 4 5.22494854626517 l mu 2 0 0.58497244750644 l mu 2 1 1.45824769536019 l mu 2 2 2.67849791483420 l mu 2 3 4.24714934041178 l mu 2 4 6.16456297552520 l mu 3 0 0.86041260843460 l mu 3 1 1.91482318944948 l mu 3 2 3.31357790967795 l mu 3 3 5.06057765556805 l mu 3 4 7.15679784040812 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5