*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name E11.5 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 2.603 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 11.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 32.00000 num.of.partition 1300 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 0.03845324499319 l mu 0 1 0.15383642904383 l mu 0 2 0.34615715956093 l mu 0 3 0.61542609785529 l mu 0 4 0.96165788025983 l mu 1 0 0.07875938355136 l mu 1 1 0.23294687181943 l mu 1 2 0.46424493284229 l mu 1 3 0.77268871737366 l mu 1 4 1.15829835680724 l mu 2 0 0.12967495435358 l mu 2 1 0.32328284531064 l mu 2 2 0.59382652460761 l mu 2 3 0.94162440085073 l mu 2 4 1.36675962279030 l mu 3 0 0.19074160812068 l mu 3 1 0.42453072079448 l mu 3 2 0.73468621632444 l mu 3 3 1.12207521344946 l mu 3 4 1.58691725955050 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5