*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 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 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 3.50000 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 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -88.1050443473074 -88.1050443473074 n= 2 l= 0 -7.7491028909533 -7.7491028909533 n= 2 l= 1 -5.7370302773988 -5.7833556581797 n= 3 l= 0 -0.6349737507537 -0.6349737507537 n= 3 l= 1 -0.2612575839712 -0.2644299142221 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -228.5907747811509 Ekin = 398.8009051493793 EHart = 177.3469409196715 Exc = -24.2372001882229 Eec = -950.0475342897073 Etot = Ekin + EHart + Exc + Eec Etot = -398.1368884088793 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 13.4917438588 13.4917438588 L=0, dif of log deris for semi local = 0.0055366504 0.0055366504 L=1, dif of log deris for all electrons = 12900.0061857315 3010.6062302355 L=1, dif of log deris for semi local = 36191.9220937658 600.2166699058 L=2, dif of log deris for all electrons = 72402.1674573291 136734.9003307250 L=2, dif of log deris for semi local = 96711.2004897366 11184214.5224764086 *********************************************************** ** Core electron densities for PCC ** ***********************************************************