*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc7.0 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 2.197 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 7.00000 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=-454.7213839721909 (Hartree) NormRD= 0.0090186372678 SCF= 2 Eeigen=-454.2173466127943 (Hartree) NormRD= 0.0069348519604 SCF= 3 Eeigen=-454.1981055331095 (Hartree) NormRD= 0.0068386311971 SCF= 4 Eeigen=-452.8231982773815 (Hartree) NormRD= 0.0025037021400 SCF= 5 Eeigen=-451.8976900536626 (Hartree) NormRD= 0.0008545108664 SCF= 6 Eeigen=-451.7602660246295 (Hartree) NormRD= 0.0000171084861 SCF= 7 Eeigen=-451.7632674783556 (Hartree) NormRD= 0.0000010852591 SCF= 8 Eeigen=-451.7446222566713 (Hartree) NormRD= 0.0000001664359 SCF= 9 Eeigen=-451.7529197033519 (Hartree) NormRD= 0.0000000379007 SCF= 10 Eeigen=-451.7482013257999 (Hartree) NormRD= 0.0000000126465 SCF= 11 Eeigen=-451.7508725710147 (Hartree) NormRD= 0.0000000039902 SCF= 12 Eeigen=-451.7493502016817 (Hartree) NormRD= 0.0000000011151 SCF= 13 Eeigen=-451.7501453403702 (Hartree) NormRD= 0.0000000003552 SCF= 14 Eeigen=-451.7496934483158 (Hartree) NormRD= 0.0000000001194 SCF= 15 Eeigen=-451.7497867613908 (Hartree) NormRD= 0.0000000000230 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -160.2322760079639 n= 2 l= 0 -17.1995833103775 n= 2 l= 1 -14.2309977841994 n= 3 l= 0 -1.9704512425934 n= 3 l= 1 -1.2189231979981 n= 3 l= 2 -0.1113582716957 n= 4 l= 0 -0.1308373693239 n= 4 l= 1 -0.0034441053170 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -451.7497867613908 Ekin = 756.5336786627392 EHart = 319.1943268690357 Exc = -36.9402643106384 Eec = -1797.8011182243622 Etot = Ekin + EHart + Exc + Eec Etot = -759.0133770032257 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.13035967473900 l mu 0 1 0.31928347827656 l mu 0 2 0.97887083368860 l mu 0 3 1.76414107424856 l mu 0 4 2.69076298347044 l mu 1 0 -1.21684649286255 l mu 1 1 -0.00250964765833 l mu 1 2 0.45977316637275 l mu 1 3 1.19337658238106 l mu 1 4 2.17707446313469 l mu 2 0 -0.10960677772084 l mu 2 1 0.21984590365402 l mu 2 2 0.74599785316810 l mu 2 3 1.52034807930796 l mu 2 4 2.54581275047351 l mu 3 0 0.34306154876013 l mu 3 1 0.88732670783180 l mu 3 2 1.65674200291472 l mu 3 3 2.64269766664237 l mu 3 4 3.83199160178552 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5