*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 27 max.ocupied.N 4 total.electron 27.0000 valence.electron 15.0000 <<< 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -1.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 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 -278.1240904333652 -278.1240904333652 n= 2 l= 0 -32.9950307158966 -32.9950307158966 n= 2 l= 1 -28.1557019264577 -28.6991185484379 n= 3 l= 0 -3.8032790531857 -3.8032790531857 n= 3 l= 1 -2.4596465608606 -2.5283364965518 n= 3 l= 2 -0.3668388193288 -0.3739453321564 n= 4 l= 0 -0.2509484165141 -0.2509484165141 n= 4 l= 1 -0.0828976440317 -0.0852064555521 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -818.3009559983234 Ekin = 1407.7468521398134 EHart = 591.6704027083508 Exc = -56.9466913821310 Eec = -3333.9943483072748 Etot = Ekin + EHart + Exc + Eec Etot = -1391.5237848412416 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 34.2075672826 34.2075672826 L=0, dif of log deris for semi local = 12.7872124714 12.7872124714 L=1, dif of log deris for all electrons = 0.0002310211 0.2191813557 L=1, dif of log deris for semi local = 0.2630537268 0.3534011717 L=2, dif of log deris for all electrons = 4.4592551717 11.7417516418 L=2, dif of log deris for semi local = 2.2723490562 0.7834958491 *********************************************************** ** Core electron densities for PCC ** ***********************************************************