*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< 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 ON 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 -37.7951789900667 -37.7951789900667 n= 2 l= 0 -2.0711520726675 -2.0711520726675 n= 2 l= 1 -1.0566808784744 -1.0632655093034 n= 3 l= 0 -0.1040654046391 -0.1040654046391 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -86.1965666934411 Ekin = 161.4942916659595 EHart = 79.8804837777945 Exc = -13.5446118154051 Eec = -389.5719507935423 Etot = Ekin + EHart + Exc + Eec Etot = -161.7417871651935 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1448.6620628389 1448.6620628389 L=0, dif of log deris for semi local = 310.7732081826 310.7732081826 L=1, dif of log deris for all electrons = 6.1652000032 3.4821008698 L=1, dif of log deris for semi local = 907.8211165450 995.8783617094 *********************************************************** ** Core electron densities for PCC ** ***********************************************************