*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pd_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 46 max.ocupied.N 5 total.electron 46.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc OFF 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 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -885.3674150000472 -885.3674150000472 n= 2 l= 0 -129.3777237083233 -129.3777237083233 n= 2 l= 1 -114.3038644291701 -120.1467703903344 n= 3 l= 0 -23.3859021192913 -23.3859021192913 n= 3 l= 1 -18.7553806702546 -19.7758160994787 n= 3 l= 2 -11.9548332686737 -12.1575906837166 n= 4 l= 0 -3.2414195005723 -3.2414195005723 n= 4 l= 1 -1.9547935418865 -2.1215746419656 n= 4 l= 2 -0.2431725812177 -0.2604751055302 n= 5 l= 0 -0.1708041211422 -0.1708041211422 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3036.9188584491967 Ekin = 5274.8956269798200 EHart = 2060.0403963309068 Exc = -139.6723771216400 Eec = -12246.7021620478336 Etot = Ekin + EHart + Exc + Eec Etot = -5051.4385158587465 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on *********************************************************** ** Core electron densities for PCC ** ***********************************************************