*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lib_TM9.5 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 2.442 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 9.50000 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= -3.8119238823542 (Hartree) NormRD= 0.0110123985813 SCF= 2 Eeigen= -3.8937572515103 (Hartree) NormRD= 0.0000347449500 SCF= 3 Eeigen= -3.8936914172894 (Hartree) NormRD= 0.0000346635563 SCF= 4 Eeigen= -3.8655698617328 (Hartree) NormRD= 0.0000093399570 SCF= 5 Eeigen= -3.8463525497350 (Hartree) NormRD= 0.0000014482164 SCF= 6 Eeigen= -3.8391407524096 (Hartree) NormRD= 0.0000001266697 SCF= 7 Eeigen= -3.8375770274218 (Hartree) NormRD= 0.0000000069780 SCF= 8 Eeigen= -3.8373725732086 (Hartree) NormRD= 0.0000000005606 SCF= 9 Eeigen= -3.8373612211194 (Hartree) NormRD= 0.0000000000587 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8849628014298 n= 2 l= 0 -0.1027898256734 n= 2 l= 1 -0.0320814108463 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.8373612211194 Ekin = 7.2294040873770 EHart = 3.9825971166222 Exc = -1.6483849630098 Eec = -16.8666536160359 Etot = Ekin + EHart + Exc + Eec Etot = -7.3030373750465 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.10241355800318 l mu 0 1 0.11186723898866 l mu 0 2 0.43284270993936 l mu 0 3 0.87473952239315 l mu 0 4 1.42010764619866 l mu 1 0 -0.03152712637865 l mu 1 1 0.15491824687600 l mu 1 2 0.45626705975816 l mu 1 3 0.87897116378364 l mu 1 4 1.42359528480634 l mu 2 0 0.09604379056579 l mu 2 1 0.35214451398387 l mu 2 2 0.73765757497193 l mu 2 3 1.25002658531196 l mu 2 4 1.88621995893762 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5