*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.60000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1708.1640727454346 n= 2 l= 0 -279.3114641584785 n= 2 l= 1 -249.8583333324875 n= 3 l= 0 -61.1006737303141 n= 3 l= 1 -51.9227144177534 n= 3 l= 2 -39.0199832729995 n= 4 l= 0 -12.0345402360371 n= 4 l= 1 -9.0143963149035 n= 4 l= 2 -4.6501635052323 n= 4 l= 3 0.0112214904250 n= 5 l= 0 -1.4922820166545 n= 5 l= 1 -0.7722318719985 n= 6 l= 0 -0.0129499692654 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6430.2721601749918 Ekin = 11151.2482020582211 EHart = 4060.0196182324144 Exc = -228.6633239616886 Eec = -25398.1580672037053 Etot = Ekin + EHart + Exc + Eec Etot = -10415.5535708747593 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.49059441734360 l mu 0 1 -0.01426540815790 l mu 0 2 0.71790334650844 l mu 0 3 1.84693651656617 l mu 0 4 3.30798851368905 l mu 1 0 -0.77032860198110 l mu 1 1 0.16083931577465 l mu 1 2 0.96262682923810 l mu 1 3 2.14275583022891 l mu 1 4 3.64444329908971 l mu 2 0 0.02923250565736 l mu 2 1 0.53456236912402 l mu 2 2 1.43778136649728 l mu 2 3 2.68479477592671 l mu 2 4 4.24712319093245 l mu 3 0 0.02280138504105 l mu 3 1 0.48503251725436 l mu 3 2 1.24399323583255 l mu 3 3 2.36872940145888 l mu 3 4 3.87814984649256 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5