*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.000 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 1.70000 local.origin.ratio 2.20000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -429.3837903771511 -429.3837903771511 n= 2 l= 0 -54.4768199900608 -54.4768199900608 n= 2 l= 1 -47.4086579847910 -48.7491088437219 n= 3 l= 0 -6.9457754680909 -6.9457754680909 n= 3 l= 1 -4.8478618664816 -5.0332480251690 n= 3 l= 2 -1.4741933524484 -1.5008915462360 n= 4 l= 0 -0.5375914998921 -0.5375914998921 n= 4 l= 1 -0.1934426760919 -0.2038578744940 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1316.2759601501805 Ekin = 2306.9426510779990 EHart = 970.1794341792612 Exc = -80.7364070973337 Eec = -5456.6239199502370 Etot = Ekin + EHart + Exc + Eec Etot = -2260.2382417903104 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 12.8012827297 12.8012827297 L=0, dif of log deris for semi local = 0.0089107911 0.0089107911 L=1, dif of log deris for all electrons = 3.3842139644 37.2884415855 L=1, dif of log deris for semi local = 0.0000090677 0.0003698639 *********************************************************** ** Core electron densities for PCC ** ***********************************************************