*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 9000 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 0.40000 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 1.40000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -827.8363886789148 n= 2 l= 0 -120.3694662870940 n= 2 l= 1 -107.7900420590907 n= 3 l= 0 -21.4171260820869 n= 3 l= 1 -17.4891339056296 n= 3 l= 2 -11.2701863881885 n= 4 l= 0 -2.9388837971086 n= 4 l= 1 -1.8124586323772 n= 4 l= 2 -0.2041308285459 n= 4 l= 3 0.8500695804885 n= 5 l= 0 0.0039809261105 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2820.9502664481006 Ekin = 4855.4867801336577 EHart = 1949.1264823218403 Exc = -104.8188681454323 Eec = -11440.9593097209454 Etot = Ekin + EHart + Exc + Eec Etot = -4741.1649154108800 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.93444729219779 l mu 0 1 0.00168806665743 l mu 0 2 1.26968482647726 l mu 0 3 3.25802952196055 l mu 0 4 5.86456483740318 l mu 1 0 -1.80749628346382 l mu 1 1 0.26711634518613 l mu 1 2 1.60923219229891 l mu 1 3 3.65813350808480 l mu 1 4 6.31985455020229 l mu 2 0 -0.20090020102731 l mu 2 1 0.76251875957387 l mu 2 2 2.25278831231304 l mu 2 3 4.37073332577390 l mu 2 4 7.08917182294017 l mu 3 0 0.85544841180324 l mu 3 1 1.81495939889152 l mu 3 2 3.26273330736611 l mu 3 3 5.38866158174763 l mu 3 4 8.18757757740511 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5