*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.20000 local.origin.ratio 2.00000 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 6.00000 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 -1747.0607869435626 -1747.0607869435626 n= 2 l= 0 -285.5355397909738 -285.5355397909738 n= 2 l= 1 -247.5414488525405 -270.5218152218862 n= 3 l= 0 -64.0285137940054 -64.0285137940054 n= 3 l= 1 -53.0567364227876 -57.8639201355178 n= 3 l= 2 -40.9817675200858 -41.9902448175782 n= 4 l= 0 -12.6675069156750 -12.6675069156750 n= 4 l= 1 -9.2020659021196 -10.2540069489717 n= 4 l= 2 -4.9166198757054 -5.0990362393192 n= 4 l= 3 -0.1886723662553 -0.2128443339027 n= 5 l= 0 -1.7147258815442 -1.7147258815442 n= 5 l= 1 -0.9140636306985 -1.0561814626714 n= 5 l= 2 -0.0987672777345 -0.1072108328071 n= 6 l= 0 -0.1566517107354 -0.1566517107354 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6639.0196830271534 Ekin = 11682.5974459021600 EHart = 4222.1023595158849 Exc = -179.7873990973605 Eec = -26538.0272879503173 Etot = Ekin + EHart + Exc + Eec Etot = -10813.1148816296318 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 24.1139913951 24.1139913951 L=0, dif of log deris for semi local = 0.2605340612 0.2605340612 L=1, dif of log deris for all electrons = 6.5700299450 7.8525452824 L=1, dif of log deris for semi local = 0.0003398133 0.0009582307 L=2, dif of log deris for all electrons = 21.9481862942 242.8239680402 L=2, dif of log deris for semi local = 0.0395545421 0.3897441244 L=3, dif of log deris for all electrons = 0.8827896553 0.3350904840 L=3, dif of log deris for semi local = 10.7052331189 0.0047019950 *********************************************************** ** Core electron densities for PCC ** ***********************************************************