*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.100 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 3 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 4.30000 log.deri.RadF.calc OFF log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 11.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -36.6210832575357 -36.6210832575357 n= 2 l= 0 -2.0135463310915 -2.0135463310915 n= 2 l= 1 -1.0820731851501 -1.0887117752552 n= 3 l= 0 -0.1103785442201 -0.1103785442201 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -83.8919926026902 Ekin = 157.3860574763900 EHart = 79.8032807816538 Exc = -12.3020597725580 Eec = -385.4135041132563 Etot = Ekin + EHart + Exc + Eec Etot = -160.5262256277704 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on *********************************************************** ** Core electron densities for PCC ** ***********************************************************