*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cle_TM5.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 17 max.ocupied.N 3 total.electron 17.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 6400 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 2 local.type Polynomial local.part.vps 2 local.cutoff 1.50000 local.origin.ratio 4.00000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.05000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-264.7887361027530 (Hartree) NormRD= 0.0038610305264 SCF= 2 Eeigen=-264.5689985566590 (Hartree) NormRD= 0.0008064346758 SCF= 3 Eeigen=-264.5675736671247 (Hartree) NormRD= 0.0008031166886 SCF= 4 Eeigen=-264.2221423710803 (Hartree) NormRD= 0.0002606301787 SCF= 5 Eeigen=-263.9859304059422 (Hartree) NormRD= 0.0000865714358 SCF= 6 Eeigen=-263.9080248392402 (Hartree) NormRD= 0.0000089063574 SCF= 7 Eeigen=-263.9110438023632 (Hartree) NormRD= 0.0000004850270 SCF= 8 Eeigen=-263.9012885980448 (Hartree) NormRD= 0.0000000368397 SCF= 9 Eeigen=-263.9029120698621 (Hartree) NormRD= 0.0000000017394 SCF= 10 Eeigen=-263.9021340469948 (Hartree) NormRD= 0.0000000001771 SCF= 11 Eeigen=-263.9021835379270 (Hartree) NormRD= 0.0000000000113 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.3967098252966 n= 2 l= 0 -9.1477316220968 n= 2 l= 1 -6.9946763655576 n= 3 l= 0 -0.7168295514500 n= 3 l= 1 -0.2823166693790 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -263.9021835379270 Ekin = 457.3920202067920 EHart = 203.7925100723318 Exc = -26.7000654730729 Eec = -1093.5812392555172 Etot = Ekin + EHart + Exc + Eec Etot = -459.0967744494663 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.71518124701653 l mu 0 1 0.32591108810618 l mu 0 2 1.49141957940358 l mu 0 3 3.12263349846697 l mu 0 4 5.09850950111681 l mu 1 0 -0.27997348360923 l mu 1 1 0.52667114938024 l mu 1 2 1.73049829182635 l mu 1 3 3.41456057393512 l mu 1 4 5.53269856944026 l mu 2 0 0.36021709019330 l mu 2 1 1.16358077675818 l mu 2 2 2.52572775919862 l mu 2 3 4.41835326824460 l mu 2 4 6.79794266944624 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5