*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C5.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.part.vps 1 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00100 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.1720607069071 (Hartree) NormRD= 0.0006315033659 SCF= 2 Eeigen=-21.2996711985185 (Hartree) NormRD= 0.0002694209988 SCF= 3 Eeigen=-21.2977519942315 (Hartree) NormRD= 0.0002607979516 SCF= 4 Eeigen=-21.2386887617874 (Hartree) NormRD= 0.0000681724901 SCF= 5 Eeigen=-21.1939181238041 (Hartree) NormRD= 0.0000125943117 SCF= 6 Eeigen=-21.1711989680642 (Hartree) NormRD= 0.0000042261787 SCF= 7 Eeigen=-21.1606260953319 (Hartree) NormRD= 0.0000008270584 SCF= 8 Eeigen=-21.1598757536790 (Hartree) NormRD= 0.0000000195512 SCF= 9 Eeigen=-21.1590684813426 (Hartree) NormRD= 0.0000000021275 SCF= 10 Eeigen=-21.1591294830856 (Hartree) NormRD= 0.0000000000705 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.9253316256933 n= 2 l= 0 -0.4802230404613 n= 2 l= 1 -0.1740100753882 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.1591294830856 Ekin = 37.2346728434452 EHart = 17.7974610331827 Exc = -4.7562591350287 Eec = -87.7267279781554 Etot = Ekin + EHart + Exc + Eec Etot = -37.4508532365562 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.47900561077128 l mu 0 1 0.26342477658411 l mu 0 2 1.15474389460698 l mu 0 3 2.43261249437929 l mu 0 4 4.03839021828756 l mu 1 0 -0.17580853606669 l mu 1 1 0.37451487274677 l mu 1 2 1.24305311493432 l mu 1 3 2.51668862274705 l mu 1 4 4.18726002899871 l mu 2 0 0.38107476127167 l mu 2 1 1.09399339091797 l mu 2 2 2.17284926784045 l mu 2 3 3.62495388972750 l mu 2 4 5.45290547359025 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5