*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 7000 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.80000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 log.deri.R 2.40000 <<< 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 6.50000 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=-619.6291275530249 (Hartree) NormRD= 0.0548012396850 SCF= 2 Eeigen=-618.8613632557110 (Hartree) NormRD= 0.0605220376597 SCF= 3 Eeigen=-618.8497485232742 (Hartree) NormRD= 0.0603213191554 SCF= 4 Eeigen=-615.3901083719883 (Hartree) NormRD= 0.0264212635353 SCF= 5 Eeigen=-614.6061365546381 (Hartree) NormRD= 0.0043510305594 SCF= 6 Eeigen=-615.1176221545134 (Hartree) NormRD= 0.0006006195070 SCF= 7 Eeigen=-614.1755945394689 (Hartree) NormRD= 0.0019997720463 SCF= 8 Eeigen=-614.4985224420500 (Hartree) NormRD= 0.0003100852605 SCF= 9 Eeigen=-614.6459682599284 (Hartree) NormRD= 0.0000271292603 SCF= 10 Eeigen=-614.6904752678007 (Hartree) NormRD= 0.0000020600022 SCF= 11 Eeigen=-614.6995453177649 (Hartree) NormRD= 0.0000004155820 SCF= 12 Eeigen=-614.6997656794872 (Hartree) NormRD= 0.0000001639280 SCF= 13 Eeigen=-614.6975371746296 (Hartree) NormRD= 0.0000000338853 SCF= 14 Eeigen=-614.6961326918894 (Hartree) NormRD= 0.0000000038274 SCF= 15 Eeigen=-614.6959762249181 (Hartree) NormRD= 0.0000000004368 SCF= 16 Eeigen=-614.6954708268754 (Hartree) NormRD= 0.0000000004938 SCF= 17 Eeigen=-614.6957932292593 (Hartree) NormRD= 0.0000000000293 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -213.9759067686986 n= 2 l= 0 -24.1018134718440 n= 2 l= 1 -20.5119248293128 n= 3 l= 0 -2.6113808793932 n= 3 l= 1 -1.6242632126394 n= 3 l= 2 -0.0777943294537 n= 4 l= 0 -0.1114910904063 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -614.6957932292593 Ekin = 1038.7568069412725 EHart = 443.2754415089393 Exc = -46.2989879718207 Eec = -2478.7311595715655 Etot = Ekin + EHart + Exc + Eec Etot = -1042.9978990931743 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.11071352080542 l mu 0 1 0.39204011777904 l mu 0 2 1.16606613008768 l mu 0 3 2.12480192650393 l mu 0 4 3.22010163711150 l mu 1 0 -1.61836100628604 l mu 1 1 0.03969762592042 l mu 1 2 0.55822834102591 l mu 1 3 1.40074180232331 l mu 1 4 2.53949632775443 l mu 2 0 -0.07320130402219 l mu 2 1 0.29155591787793 l mu 2 2 0.91174666843940 l mu 2 3 1.84316524337703 l mu 2 4 3.08360592912102 l mu 3 0 0.45028284852070 l mu 3 1 1.10479948881814 l mu 3 2 2.02606839830254 l mu 3 3 3.20721134711967 l mu 3 4 4.61248749965819 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5