*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F4.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.792 grid.num 9000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.30000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-52.5974645832759 (Hartree) NormRD= 0.0076981989809 SCF= 2 Eeigen=-52.7100416447970 (Hartree) NormRD= 0.0041598157138 SCF= 3 Eeigen=-52.7083975126394 (Hartree) NormRD= 0.0041265378309 SCF= 4 Eeigen=-52.5039893509622 (Hartree) NormRD= 0.0011610698048 SCF= 5 Eeigen=-52.3694132590084 (Hartree) NormRD= 0.0003206414309 SCF= 6 Eeigen=-52.3131495897074 (Hartree) NormRD= 0.0000778815138 SCF= 7 Eeigen=-52.2987562838719 (Hartree) NormRD= 0.0000064418966 SCF= 8 Eeigen=-52.2905465531054 (Hartree) NormRD= 0.0000004230336 SCF= 9 Eeigen=-52.2904167100161 (Hartree) NormRD= 0.0000000224215 SCF= 10 Eeigen=-52.2894408953480 (Hartree) NormRD= 0.0000000023587 SCF= 11 Eeigen=-52.2896446886849 (Hartree) NormRD= 0.0000000006034 SCF= 12 Eeigen=-52.2894278250773 (Hartree) NormRD= 0.0000000003291 SCF= 13 Eeigen=-52.2895127785745 (Hartree) NormRD= 0.0000000000005 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -24.1698527355094 n= 2 l= 0 -1.0497082398519 n= 2 l= 1 -0.3700781655704 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.2895127785745 Ekin = 99.0760761585221 EHart = 50.0154050423005 Exc = -9.6846096821858 Eec = -238.6260239538849 Etot = Ekin + EHart + Exc + Eec Etot = -99.2191524352482 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.04881663757997 l mu 0 1 0.49115262870875 l mu 0 2 2.13643199471407 l mu 0 3 4.49590087409238 l mu 0 4 7.48744591704587 l mu 1 0 -0.36754773686249 l mu 1 1 0.72285332641298 l mu 1 2 2.39508861199712 l mu 1 3 4.87549208755000 l mu 1 4 8.13660153287632 l mu 2 0 0.82918592831669 l mu 2 1 2.22168106919299 l mu 2 2 4.28027761509907 l mu 2 3 7.04249951356797 l mu 2 4 10.51995394268747 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5