*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lib_TM6.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 3 max.ocupied.N 2 total.electron 3.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 6500 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.30000 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 Simple local.part.vps 1 local.cutoff 2.30000 local.origin.ratio 8.00000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.50000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 10000.00000 rising.edge 0.30000 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= -3.7858040342309 (Hartree) NormRD= 0.0006876556535 SCF= 2 Eeigen= -3.8694551314977 (Hartree) NormRD= 0.0006072297430 SCF= 3 Eeigen= -3.8674267043321 (Hartree) NormRD= 0.0005954317829 SCF= 4 Eeigen= -3.7632239766532 (Hartree) NormRD= 0.0001583496047 SCF= 5 Eeigen= -3.6904716014531 (Hartree) NormRD= 0.0000246904658 SCF= 6 Eeigen= -3.6616152066107 (Hartree) NormRD= 0.0000020877842 SCF= 7 Eeigen= -3.6546472720867 (Hartree) NormRD= 0.0000000820141 SCF= 8 Eeigen= -3.6534788293264 (Hartree) NormRD= 0.0000000042024 SCF= 9 Eeigen= -3.6533188227647 (Hartree) NormRD= 0.0000000004867 SCF= 10 Eeigen= -3.6532951377128 (Hartree) NormRD= 0.0000000000283 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8233040522787 n= 2 l= 0 -0.0493156111905 n= 2 l= 1 0.0359415448794 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.6532951377128 Ekin = 7.3405239917321 EHart = 4.1381534492955 Exc = -1.6796211652550 Eec = -17.0641275146850 Etot = Ekin + EHart + Exc + Eec Etot = -7.2650712389125 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.04868045586139 l mu 0 1 0.41864805407826 l mu 0 2 1.13726380841927 l mu 0 3 2.04759292727957 l mu 0 4 3.16872435357282 l mu 1 0 0.03710745614165 l mu 1 1 0.45054825417336 l mu 1 2 1.12752176504154 l mu 1 3 2.07552259873099 l mu 1 4 3.29645639097050 l mu 2 0 0.27108100242329 l mu 2 1 0.86801523006191 l mu 2 2 1.74826439442081 l mu 2 3 2.89503946748563 l mu 2 4 4.28885070765053 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5