*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 19 max.ocupied.N 4 total.electron 19.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 12000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 2.00000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-351.2265717047038 (Hartree) NormRD= 0.0028869563588 SCF= 2 Eeigen=-350.8713991042757 (Hartree) NormRD= 0.0019430524644 SCF= 3 Eeigen=-350.8712833320784 (Hartree) NormRD= 0.0019275673758 SCF= 4 Eeigen=-350.8564827510464 (Hartree) NormRD= 0.0004936900326 SCF= 5 Eeigen=-350.8043120468664 (Hartree) NormRD= 0.0000744139503 SCF= 6 Eeigen=-350.7549321567341 (Hartree) NormRD= 0.0000090054631 SCF= 7 Eeigen=-350.7311475287873 (Hartree) NormRD= 0.0000007672942 SCF= 8 Eeigen=-350.7234706065933 (Hartree) NormRD= 0.0000000447735 SCF= 9 Eeigen=-350.7223257520341 (Hartree) NormRD= 0.0000000036082 SCF= 10 Eeigen=-350.7210668013877 (Hartree) NormRD= 0.0000000004569 SCF= 11 Eeigen=-350.7212758514950 (Hartree) NormRD= 0.0000000000483 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -128.4400282855840 n= 2 l= 0 -12.8251261101491 n= 2 l= 1 -10.2681403883283 n= 3 l= 0 -1.2605972024525 n= 3 l= 1 -0.6747155457937 n= 4 l= 0 -0.0577196536285 n= 4 l= 1 0.0324455528446 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -350.7212758514950 Ekin = 596.5198226112765 EHart = 257.9499092031296 Exc = -31.6754751295843 Eec = -1421.2485363065482 Etot = Ekin + EHart + Exc + Eec Etot = -598.4542796217265 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.25999411161593 l mu 0 1 -0.06759583706442 l mu 0 2 0.26071644689621 l mu 0 3 0.77828536595269 l mu 0 4 1.46954523973021 l mu 1 0 -0.67357388370669 l mu 1 1 0.03323624225423 l mu 1 2 0.39967956839568 l mu 1 3 0.96829929849187 l mu 1 4 1.72502862185202 l mu 2 0 0.09037056962071 l mu 2 1 0.34638151919028 l mu 2 2 0.79219782950265 l mu 2 3 1.43828457592366 l mu 2 4 2.27379655466629 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5