*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B4.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 5 max.ocupied.N 2 total.electron 5.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 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 2.00000 local.origin.ratio 5.00000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-13.7732610845345 (Hartree) NormRD= 0.0043757025283 SCF= 2 Eeigen=-13.8926149936750 (Hartree) NormRD= 0.0038158980621 SCF= 3 Eeigen=-13.8875694575649 (Hartree) NormRD= 0.0037305509975 SCF= 4 Eeigen=-13.6643825190229 (Hartree) NormRD= 0.0009626737851 SCF= 5 Eeigen=-13.5011139045496 (Hartree) NormRD= 0.0001465580758 SCF= 6 Eeigen=-13.4267620801904 (Hartree) NormRD= 0.0000265656574 SCF= 7 Eeigen=-13.4011268259779 (Hartree) NormRD= 0.0000039553299 SCF= 8 Eeigen=-13.3969018090041 (Hartree) NormRD= 0.0000001801199 SCF= 9 Eeigen=-13.3966502420089 (Hartree) NormRD= 0.0000000071219 SCF= 10 Eeigen=-13.3965578381576 (Hartree) NormRD= 0.0000000003311 SCF= 11 Eeigen=-13.3965387944267 (Hartree) NormRD= 0.0000000000152 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.4310349249519 n= 2 l= 0 -0.2543649086430 n= 2 l= 1 -0.0257391272370 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.3965387944267 Ekin = 24.5636362004096 EHart = 12.0201750815252 Exc = -3.6202408853411 Eec = -57.2369711220310 Etot = Ekin + EHart + Exc + Eec Etot = -24.2734007254372 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.25313170173551 l mu 0 1 0.68992380082270 l mu 0 2 2.17312997002622 l mu 0 3 4.16363018406521 l mu 0 4 6.57291342524163 l mu 1 0 -0.02439177625467 l mu 1 1 0.77562232805157 l mu 1 2 2.15522422967337 l mu 1 3 4.12390578282532 l mu 1 4 6.68156957447591 l mu 2 0 0.58499565334907 l mu 2 1 1.73715638522630 l mu 2 2 3.48530222680724 l mu 2 3 5.81559731236726 l mu 2 4 8.69880694072602 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5