*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< 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 0.05000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1809.4017085264491 -1809.4017085264491 n= 2 l= 0 -297.2357443533012 -297.2357443533012 n= 2 l= 1 -257.2236160038841 -281.9149597271962 n= 3 l= 0 -67.0942076659319 -67.0942076659319 n= 3 l= 1 -55.5690441013168 -60.7501709204683 n= 3 l= 2 -43.0765667982300 -44.1652869167196 n= 4 l= 0 -13.3683260744337 -13.3683260744337 n= 4 l= 1 -9.7233795009558 -10.8674935814383 n= 4 l= 2 -5.2629355111931 -5.4635001075901 n= 4 l= 3 -0.3106057567087 -0.3398472277513 n= 5 l= 0 -1.8046771242039 -1.8046771242039 n= 5 l= 1 -0.9554345307785 -1.1126357603525 n= 5 l= 2 -0.0965003472641 -0.1057625968278 n= 6 l= 0 -0.1587871229902 -0.1587871229902 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6904.6962677001120 Ekin = 12176.7450385153861 EHart = 4385.3276186065159 Exc = -184.1510003332232 Eec = -27618.7927190907139 Etot = Ekin + EHart + Exc + Eec Etot = -11240.8710623020361 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 11.6510141954 11.6510141954 L=0, dif of log deris for semi local = 0.0441067392 0.0441067392 L=1, dif of log deris for all electrons = 56.4834375542 37.6620424019 L=1, dif of log deris for semi local = 2.6152639456 0.0119757968 L=2, dif of log deris for all electrons = 41.3833155759 131.5438697026 L=2, dif of log deris for semi local = 0.0603798663 0.0269464522 L=3, dif of log deris for all electrons = 1.0764990107 0.2262845960 L=3, dif of log deris for semi local = 2.6157904892 0.0007658163 *********************************************************** ** Core electron densities for PCC ** ***********************************************************