*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K12.0 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 2.639 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 12.00000 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=-351.2548449895115 (Hartree) NormRD= 0.0175491463005 SCF= 2 Eeigen=-350.8982045096120 (Hartree) NormRD= 0.0022017552787 SCF= 3 Eeigen=-350.8992148040393 (Hartree) NormRD= 0.0021943052816 SCF= 4 Eeigen=-351.1972370837219 (Hartree) NormRD= 0.0005720784766 SCF= 5 Eeigen=-351.3777442016243 (Hartree) NormRD= 0.0000999022206 SCF= 6 Eeigen=-351.4416581627929 (Hartree) NormRD= 0.0000158042060 SCF= 7 Eeigen=-351.4618372774425 (Hartree) NormRD= 0.0000016787613 SCF= 8 Eeigen=-351.4694586007107 (Hartree) NormRD= 0.0000001085905 SCF= 9 Eeigen=-351.4716098033588 (Hartree) NormRD= 0.0000000047934 SCF= 10 Eeigen=-351.4723110251973 (Hartree) NormRD= 0.0000000002821 SCF= 11 Eeigen=-351.4722285141712 (Hartree) NormRD= 0.0000000000307 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -128.4825019474727 n= 2 l= 0 -12.8649157137041 n= 2 l= 1 -10.3078614477529 n= 3 l= 0 -1.2983089233466 n= 3 l= 1 -0.7117627216711 n= 4 l= 0 -0.0950731083428 n= 4 l= 1 -0.0309875488171 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -351.4722285141712 Ekin = 596.3986303894027 EHart = 257.2371539578989 Exc = -31.6457601581132 Eec = -1420.4914599931108 Etot = Ekin + EHart + Exc + Eec Etot = -598.5014358039224 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.29766738502018 l mu 0 1 -0.10262496268007 l mu 0 2 0.04654624217522 l mu 0 3 0.25241424667162 l mu 0 4 0.54269249706392 l mu 1 0 -0.71059901952243 l mu 1 1 -0.03062831710327 l mu 1 2 0.11237745625495 l mu 1 3 0.33853543267610 l mu 1 4 0.64959294170506 l mu 2 0 0.02118906577755 l mu 2 1 0.13537660553610 l mu 2 2 0.31571579915396 l mu 2 3 0.57872616401091 l mu 2 4 0.92418918721987 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5