*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< 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 2.485 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 0.05000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1688.6823839512904 n= 2 l= 0 -274.9803420111318 n= 2 l= 1 -245.2174860463220 n= 3 l= 0 -61.3866333800339 n= 3 l= 1 -52.2536668502885 n= 3 l= 2 -39.6233383399502 n= 4 l= 0 -12.1760796941910 n= 4 l= 1 -9.1553762945021 n= 4 l= 2 -4.8033053422061 n= 4 l= 3 -0.1911042858377 n= 5 l= 0 -1.6637838002740 n= 5 l= 1 -0.9315992522235 n= 5 l= 2 -0.1003402477110 n= 6 l= 0 -0.1483128661855 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6368.0056455983067 Ekin = 11030.6086294033703 EHart = 4039.6002707971879 Exc = -174.9240938528882 Eec = -25256.2238323461606 Etot = Ekin + EHart + Exc + Eec Etot = -10360.9390259984903 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.66090034180282 l mu 0 1 -0.14898678013876 l mu 0 2 0.08668473991315 l mu 0 3 0.41753533329101 l mu 0 4 0.88245631021092 l mu 1 0 -0.92830148042529 l mu 1 1 -0.04285403329152 l mu 1 2 0.17643742309562 l mu 1 3 0.53599704571808 l mu 1 4 1.02312109114228 l mu 2 0 -0.09883685685815 l mu 2 1 0.09803657217602 l mu 2 2 0.37035773276723 l mu 2 3 0.76999960082872 l mu 2 4 1.28552618032295 l mu 3 0 -0.18131776647232 l mu 3 1 0.14275736077475 l mu 3 2 0.38112855244341 l mu 3 3 0.72563407444828 l mu 3 4 1.17470651304679 l mu 4 0 0.25283129377150 l mu 4 1 0.56292912948438 l mu 4 2 0.96702697726660 l mu 4 3 1.46637673590825 l mu 4 4 2.06272172039034 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5