*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lib_TM 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 2.197 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 7.00000 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= -3.7941104359695 (Hartree) NormRD= 0.0004375051598 SCF= 2 Eeigen= -3.8773507506405 (Hartree) NormRD= 0.0003769940040 SCF= 3 Eeigen= -3.8759621658469 (Hartree) NormRD= 0.0003707818585 SCF= 4 Eeigen= -3.7918796422146 (Hartree) NormRD= 0.0000986354878 SCF= 5 Eeigen= -3.7334746639201 (Hartree) NormRD= 0.0000152468279 SCF= 6 Eeigen= -3.7105430237558 (Hartree) NormRD= 0.0000012836243 SCF= 7 Eeigen= -3.7050733245022 (Hartree) NormRD= 0.0000000525449 SCF= 8 Eeigen= -3.7041733819387 (Hartree) NormRD= 0.0000000029340 SCF= 9 Eeigen= -3.7040567154665 (Hartree) NormRD= 0.0000000003468 SCF= 10 Eeigen= -3.7040440405562 (Hartree) NormRD= 0.0000000000146 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8394003721386 n= 2 l= 0 -0.0663116281732 n= 2 l= 1 0.0158250356151 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.7040440405562 Ekin = 7.3075918425752 EHart = 4.0975578581435 Exc = -1.6713775563971 Eec = -17.0115025833275 Etot = Ekin + EHart + Exc + Eec Etot = -7.2777304390059 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.06576009032979 l mu 0 1 0.33110814144429 l mu 0 2 0.94966416413177 l mu 0 3 1.74574747497091 l mu 0 4 2.71208357400912 l mu 1 0 0.01682132669274 l mu 1 1 0.36941931136279 l mu 1 2 0.94683090057609 l mu 1 3 1.75534634315808 l mu 1 4 2.79674356259076 l mu 2 0 0.22241323636901 l mu 2 1 0.72805307935804 l mu 2 2 1.47689174954604 l mu 2 3 2.45842703944901 l mu 2 4 3.65705919285979 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5