*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 53 max.ocupied.N 5 total.electron 53.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< 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 5.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1208.6169777517898 n= 2 l= 0 -186.8400885864442 n= 2 l= 1 -168.0115758682260 n= 3 l= 0 -37.6523938984729 n= 3 l= 1 -31.5818079390150 n= 3 l= 2 -22.2124671865617 n= 4 l= 0 -6.5643183303721 n= 4 l= 1 -4.6590201441723 n= 4 l= 2 -1.8170239127444 n= 5 l= 0 -0.6166280275867 n= 5 l= 1 -0.2385143425023 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4347.5827196033833 Ekin = 7472.8893303282903 EHart = 2820.8009542638479 Exc = -175.5903241243141 Eec = -17229.1769870069911 Etot = Ekin + EHart + Exc + Eec Etot = -7111.0770265391675 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.61559788948330 l mu 0 1 0.20023376721362 l mu 0 2 1.05542068372408 l mu 0 3 2.25708766680695 l mu 0 4 3.69786486899286 l mu 1 0 -0.23697727436291 l mu 1 1 0.38748512337100 l mu 1 2 1.29875449985775 l mu 1 3 2.53525163734913 l mu 1 4 4.03088562013848 l mu 2 0 -1.81037019828832 l mu 2 1 0.18973915617667 l mu 2 2 0.79591543009074 l mu 2 3 1.80169915312044 l mu 2 4 3.16616650908717 l mu 3 0 0.44572539502599 l mu 3 1 0.87601058752750 l mu 3 2 1.56356465710365 l mu 3 3 2.64394068158570 l mu 3 4 4.09402835042623 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5