*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 38 max.ocupied.N 5 total.electron 38.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.800 grid.num 9000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 7.00000 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 -582.6454459047188 -582.6454459047188 n= 2 l= 0 -79.0914891996298 -79.0914891996298 n= 2 l= 1 -69.7396984754852 -72.2475249902933 n= 3 l= 0 -12.3315456370935 -12.3315456370935 n= 3 l= 1 -9.4482437310674 -9.8345708706212 n= 3 l= 2 -4.8157659285667 -4.8829372661070 n= 4 l= 0 -1.6074994988454 -1.6074994988454 n= 4 l= 1 -0.9290671661558 -0.9748786121179 n= 4 l= 2 -0.0939178347308 -0.0965217103019 n= 5 l= 0 -0.1517376714260 -0.1517376714260 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1888.8141502173969 Ekin = 3255.7717120907628 EHart = 1320.4937754312314 Exc = -101.3318745325101 Eec = -7651.2785560400798 Etot = Ekin + EHart + Exc + Eec Etot = -3176.3449430505957 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 190.4948497239 190.4948497239 L=0, dif of log deris for semi local = 21.1804469692 21.1804469692 L=1, dif of log deris for all electrons = 74.4170640344 55.3354649612 L=1, dif of log deris for semi local = 11.1006727970 0.1881001764 L=2, dif of log deris for all electrons = 1.2080153288 3.4335324746 L=2, dif of log deris for semi local = 12.3096318178 6.4185610787 *********************************************************** ** Core electron densities for PCC ** ***********************************************************