*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 70 max.ocupied.N 6 total.electron 70.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 12000 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.00000 local.origin.ratio 2.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< 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 500 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 -2209.8301394607188 -2209.8301394607188 n= 2 l= 0 -372.4089204631780 -372.4089204631780 n= 2 l= 1 -318.0893959314957 -355.3554929434226 n= 3 l= 0 -85.5355401381892 -85.5355401381892 n= 3 l= 1 -70.1512511076919 -78.1037936243083 n= 3 l= 2 -55.0137647665696 -56.6983373939120 n= 4 l= 0 -16.6233689730179 -16.6233689730179 n= 4 l= 1 -11.8174516877351 -13.6036853012218 n= 4 l= 2 -6.3286970947699 -6.6483739525298 n= 4 l= 3 -0.2200022746895 -0.2718494604744 n= 5 l= 0 -2.0927437501424 -2.0927437501424 n= 5 l= 1 -1.0439993016064 -1.2671968290485 n= 5 l= 2 -0.0716964603964 -0.0819091628951 n= 6 l= 0 -0.1756971344766 -0.1756971344766 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8547.4396529504102 Ekin = 15457.8246698750554 EHart = 5538.0062234018915 Exc = -213.2576935410470 Eec = -34810.5906761584047 Etot = Ekin + EHart + Exc + Eec Etot = -14028.0174764225048 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 7.7970820532 7.7970820532 L=0, dif of log deris for semi local = 255.1713798377 255.1713798377 L=1, dif of log deris for all electrons = 3.6263340911 8.5715446067 L=1, dif of log deris for semi local = 0.0217444214 0.0521617296 L=2, dif of log deris for all electrons = 6.2439801633 122.3913455116 L=2, dif of log deris for semi local = 3.0760022714 1.1307081185 L=3, dif of log deris for all electrons = 0.2721049729 0.2478080264 L=3, dif of log deris for semi local = 0.0013927150 0.0014007991 *********************************************************** ** Core electron densities for PCC ** ***********************************************************