*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lib_TM6.0 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 2.079 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 6.00000 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= -3.7739636320835 (Hartree) NormRD= 0.0010909338449 SCF= 2 Eeigen= -3.8580449408898 (Hartree) NormRD= 0.0009817710995 SCF= 3 Eeigen= -3.8551137337055 (Hartree) NormRD= 0.0009594883594 SCF= 4 Eeigen= -3.7261182681073 (Hartree) NormRD= 0.0002553894597 SCF= 5 Eeigen= -3.6354107318256 (Hartree) NormRD= 0.0000403941692 SCF= 6 Eeigen= -3.5989361594102 (Hartree) NormRD= 0.0000034634109 SCF= 7 Eeigen= -3.5900080210922 (Hartree) NormRD= 0.0000001316735 SCF= 8 Eeigen= -3.5884890019751 (Hartree) NormRD= 0.0000000063380 SCF= 9 Eeigen= -3.5882622037485 (Hartree) NormRD= 0.0000000004095 SCF= 10 Eeigen= -3.5882326330897 (Hartree) NormRD= 0.0000000000377 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8035336578034 n= 2 l= 0 -0.0252699366424 n= 2 l= 1 0.0629393016765 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.5882326330897 Ekin = 7.3847619488867 EHart = 4.1880967792307 Exc = -1.6899102507733 Eec = -17.1297635342084 Etot = Ekin + EHart + Exc + Eec Etot = -7.2468150568643 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.02451831927297 l mu 0 1 0.53432473356710 l mu 0 2 1.37444259936907 l mu 0 3 2.42760188470204 l mu 0 4 3.75349015975555 l mu 1 0 0.06432390514126 l mu 1 1 0.55590152419019 l mu 1 2 1.36047210912597 l mu 1 3 2.48736047873262 l mu 1 4 3.93843762547634 l mu 2 0 0.33480053504078 l mu 2 1 1.04943723112679 l mu 2 2 2.09724185655686 l mu 2 3 3.45151761964936 l mu 2 4 5.09172272011649 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5