*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.800 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 1.30000 local.origin.ratio 4.00000 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 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -24.2316619455869 -24.2316619455869 n= 2 l= 0 -1.0909432140895 -1.0909432140895 n= 2 l= 1 -0.4142920556820 -0.4166432966143 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -52.7225487000937 Ekin = 98.8745727614630 EHart = 49.6076920920912 Exc = -9.6328314601829 Eec = -238.1096794361296 Etot = Ekin + EHart + Exc + Eec Etot = -99.2602460427584 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 5.4583544268 5.4583544268 L=0, dif of log deris for semi local = 0.8294689328 0.8294689328 L=1, dif of log deris for all electrons = 0.1724769620 0.1195729126 L=1, dif of log deris for semi local = 3.0939998643 5.7291080933 L=2, dif of log deris for all electrons = 0.0321921617 0.0322996744 L=2, dif of log deris for semi local = 0.0320403271 0.0320643532 *********************************************************** ** Core electron densities for PCC ** ***********************************************************