*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 10000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-454.6989229847874 (Hartree) NormRD= 0.0118924222415 SCF= 2 Eeigen=-454.1952709747036 (Hartree) NormRD= 0.0087391589099 SCF= 3 Eeigen=-454.1733771929709 (Hartree) NormRD= 0.0086292695776 SCF= 4 Eeigen=-452.4452134855229 (Hartree) NormRD= 0.0030131409621 SCF= 5 Eeigen=-451.1607916545130 (Hartree) NormRD= 0.0011507074002 SCF= 6 Eeigen=-450.6949188840420 (Hartree) NormRD= 0.0000490189392 SCF= 7 Eeigen=-450.7107638595913 (Hartree) NormRD= 0.0000062101274 SCF= 8 Eeigen=-450.6487253450062 (Hartree) NormRD= 0.0000013180647 SCF= 9 Eeigen=-450.6727940083519 (Hartree) NormRD= 0.0000003945646 SCF= 10 Eeigen=-450.6582327517158 (Hartree) NormRD= 0.0000001255561 SCF= 11 Eeigen=-450.6662724716338 (Hartree) NormRD= 0.0000000407687 SCF= 12 Eeigen=-450.6616451792969 (Hartree) NormRD= 0.0000000124178 SCF= 13 Eeigen=-450.6641840415839 (Hartree) NormRD= 0.0000000041759 SCF= 14 Eeigen=-450.6627063041371 (Hartree) NormRD= 0.0000000012778 SCF= 15 Eeigen=-450.6635218194447 (Hartree) NormRD= 0.0000000003827 SCF= 16 Eeigen=-450.6630771431350 (Hartree) NormRD= 0.0000000001143 SCF= 17 Eeigen=-450.6631702298908 (Hartree) NormRD= 0.0000000000190 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -160.1761333449118 n= 2 l= 0 -17.1464436040859 n= 2 l= 1 -14.1776860975181 n= 3 l= 0 -1.9218661318339 n= 3 l= 1 -1.1711510122356 n= 3 l= 2 -0.0674317043077 n= 4 l= 0 -0.0806029989275 n= 4 l= 1 0.0667732935299 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -450.6631702298908 Ekin = 756.8191309438322 EHart = 320.2113122251813 Exc = -36.9909008090826 Eec = -1798.9676842423889 Etot = Ekin + EHart + Exc + Eec Etot = -758.9281418824580 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.07997823770054 l mu 0 1 0.55315418580756 l mu 0 2 1.42563708218351 l mu 0 3 2.42857386076507 l mu 0 4 3.71317450763036 l mu 1 0 -1.16910364586614 l mu 1 1 0.06804901295801 l mu 1 2 0.74119825170017 l mu 1 3 1.78466652064718 l mu 1 4 3.16218730512771 l mu 2 0 -0.06563740320529 l mu 2 1 0.35362200131917 l mu 2 2 1.10044672711884 l mu 2 3 2.19621140275644 l mu 2 4 3.64582780144804 l mu 3 0 0.49151967301033 l mu 3 1 1.25358434717569 l mu 3 2 2.31821615855932 l mu 3 3 3.66231164664519 l mu 3 4 5.28794249276719 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5