*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lib_TM8.5 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 2.351 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 8.50000 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= -3.8076396859796 (Hartree) NormRD= 0.0144631458825 SCF= 2 Eeigen= -3.8900616977651 (Hartree) NormRD= 0.0143590035080 SCF= 3 Eeigen= -3.9141436357818 (Hartree) NormRD= 0.0106393731496 SCF= 4 Eeigen= -3.9922663979594 (Hartree) NormRD= 0.0054715715873 SCF= 5 Eeigen= -3.8090697016250 (Hartree) NormRD= 0.0114093189370 SCF= 6 Eeigen= -3.8767682622866 (Hartree) NormRD= 0.0017838945495 SCF= 7 Eeigen= -3.8480924590368 (Hartree) NormRD= 0.0008536237069 SCF= 8 Eeigen= -3.8135336768524 (Hartree) NormRD= 0.0001438591145 SCF= 9 Eeigen= -3.8018482539350 (Hartree) NormRD= 0.0000123201791 SCF= 10 Eeigen= -3.8005213219643 (Hartree) NormRD= 0.0000006559965 SCF= 11 Eeigen= -3.8008167821793 (Hartree) NormRD= 0.0000000299606 SCF= 12 Eeigen= -3.8009924341797 (Hartree) NormRD= 0.0000000013816 SCF= 13 Eeigen= -3.8010512793213 (Hartree) NormRD= 0.0000000000670 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8720366205409 n= 2 l= 0 -0.0941027659374 n= 2 l= 1 -0.0198533105418 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.8010512793213 Ekin = 7.2492417258529 EHart = 4.0152712835553 Exc = -1.6548991954284 Eec = -16.9070521154729 Etot = Ekin + EHart + Exc + Eec Etot = -7.2974383014931 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.09368565812806 l mu 0 1 0.17054404035715 l mu 0 2 0.58036802799707 l mu 0 3 1.13246934101440 l mu 0 4 1.80351384902016 l mu 1 0 -0.01917565173160 l mu 1 1 0.21485344273620 l mu 1 2 0.59649519740242 l mu 1 3 1.13116575755468 l mu 1 4 1.81998008093614 l mu 2 0 0.13092716687219 l mu 2 1 0.45891422515155 l mu 2 2 0.94951333113049 l mu 2 3 1.59922553380131 l mu 2 4 2.40224783216881 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5