*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< 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 -1686.0872893183682 -1686.0872893183682 n= 2 l= 0 -274.2503429476762 -274.2503429476762 n= 2 l= 1 -238.1767431049690 -259.5397032977805 n= 3 l= 0 -61.2067152929764 -61.2067152929764 n= 3 l= 1 -50.7642565964521 -55.2170862029360 n= 3 l= 2 -39.0947332031932 -40.0268935746357 n= 4 l= 0 -12.1354575900082 -12.1354575900082 n= 4 l= 1 -8.8356419858849 -9.8058783386916 n= 4 l= 2 -4.7135261387811 -4.8806530646913 n= 4 l= 3 -0.1763274710211 -0.1975128820463 n= 5 l= 0 -1.6622753944348 -1.6622753944348 n= 5 l= 1 -0.8942092970729 -1.0268154106118 n= 5 l= 2 -0.1025077673158 -0.1106395346563 n= 6 l= 0 -0.1542013711027 -0.1542013711027 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6387.6201787951813 Ekin = 11203.5624092797188 EHart = 4055.5934602861144 Exc = -175.1884894335355 Eec = -25480.4074246484670 Etot = Ekin + EHart + Exc + Eec Etot = -10396.4400445161700 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 47.1440834698 47.1440834698 L=0, dif of log deris for semi local = 0.0066315188 0.0066315188 L=1, dif of log deris for all electrons = 57.5980740066 26.4944959624 L=1, dif of log deris for semi local = 0.0120385545 0.0000908383 L=2, dif of log deris for all electrons = 59.5677645217 144.3589612392 L=2, dif of log deris for semi local = 0.0041571182 0.1386986706 L=3, dif of log deris for all electrons = 9.6602565325 0.5132701687 L=3, dif of log deris for semi local = 12.5841776813 0.0858395120 *********************************************************** ** Core electron densities for PCC ** ***********************************************************