*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu9.0 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 2.398 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1749.8075825879991 n= 2 l= 0 -286.2947297048566 n= 2 l= 1 -255.0655238758690 n= 3 l= 0 -64.2111048402076 n= 3 l= 1 -54.6461786598315 n= 3 l= 2 -41.5423485666407 n= 4 l= 0 -12.7030017815012 n= 4 l= 1 -9.5384606119328 n= 4 l= 2 -5.0062181477644 n= 4 l= 3 -0.1980293111304 n= 5 l= 0 -1.7090878796546 n= 5 l= 1 -0.9467510775221 n= 5 l= 2 -0.0900728696902 n= 6 l= 0 -0.1443487005815 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6616.9363904546663 Ekin = 11495.1934950266659 EHart = 4205.5243352426187 Exc = -179.5285506075395 Eec = -26295.7468162580844 Etot = Ekin + EHart + Exc + Eec Etot = -10774.5575365963396 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.70698870144617 l mu 0 1 -0.14505754707756 l mu 0 2 0.13920124327089 l mu 0 3 0.56240600132875 l mu 0 4 1.15242990505873 l mu 1 0 -0.94409162227617 l mu 1 1 -0.03041258667731 l mu 1 2 0.25021274431610 l mu 1 3 0.70782384888310 l mu 1 4 1.32402608186135 l mu 2 0 -0.08876081145367 l mu 2 1 0.13963285046869 l mu 2 2 0.48505834384954 l mu 2 3 0.99012122627380 l mu 2 4 1.63887619650907 l mu 3 0 -0.18515911409790 l mu 3 1 0.18234567587855 l mu 3 2 0.47953713767586 l mu 3 3 0.91295744383395 l mu 3 4 1.48361024189370 l mu 4 0 0.31779204018551 l mu 4 1 0.69985458491258 l mu 4 2 1.20007286680800 l mu 4 3 1.81639298477215 l mu 4 4 2.55712503842147 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5