*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.55000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1749.6804392778317 n= 2 l= 0 -286.1923764550019 n= 2 l= 1 -254.9650166822439 n= 3 l= 0 -64.1169305735225 n= 3 l= 1 -54.5495441622052 n= 3 l= 2 -41.4494584932551 n= 4 l= 0 -12.6100378365623 n= 4 l= 1 -9.4442122860728 n= 4 l= 2 -4.9124520144068 n= 4 l= 3 -0.1064084081153 n= 5 l= 0 -1.6174098641133 n= 5 l= 1 -0.8580497606759 n= 5 l= 2 -0.0042003790582 n= 6 l= 0 -0.0371982475700 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6610.9198364081976 Ekin = 11496.0052461036375 EHart = 4211.1452632217924 Exc = -179.6281092723463 Eec = -26301.6557294544364 Etot = Ekin + EHart + Exc + Eec Etot = -10774.1333294013530 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.61538637321468 l mu 0 1 -0.03825447426968 l mu 0 2 0.68394545041057 l mu 0 3 1.80247632034980 l mu 0 4 3.27504049124753 l mu 1 0 -0.85551098669813 l mu 1 1 0.14017280319728 l mu 1 2 0.92768625040790 l mu 1 3 2.10280211514919 l mu 1 4 3.61932609881037 l mu 2 0 -0.00250021734435 l mu 2 1 0.50665097451258 l mu 2 2 1.39238707708182 l mu 2 3 2.61296015013303 l mu 2 4 4.11982590953365 l mu 3 0 -0.09399533560796 l mu 3 1 0.46562089245624 l mu 3 2 1.17746458018454 l mu 3 3 2.22134744151756 l mu 3 4 3.63400460486411 l mu 4 0 0.75959747380964 l mu 4 1 1.61449437826825 l mu 4 2 2.73100069816939 l mu 4 3 4.16200714745666 l mu 4 4 5.92985939366173 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5