*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ru_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 44 max.ocupied.N 5 total.electron 44.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.700 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.50000 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 -803.8033366156135 -803.8033366156135 n= 2 l= 0 -115.5669693349656 -115.5669693349656 n= 2 l= 1 -102.0966749880225 -106.8960865527709 n= 3 l= 0 -20.3100924150913 -20.3100924150913 n= 3 l= 1 -16.1616095868427 -16.9778361069684 n= 3 l= 2 -9.9280249469064 -10.0864671479572 n= 4 l= 0 -2.7933363341209 -2.7933363341209 n= 4 l= 1 -1.6718437062746 -1.7983163773968 n= 4 l= 2 -0.1913017550355 -0.2031405069925 n= 5 l= 0 -0.1656991109711 -0.1656991109711 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2723.3732788567977 Ekin = 4717.3199138085929 EHart = 1853.9367883105920 Exc = -129.4870401481649 Eec = -10976.8964640364793 Etot = Ekin + EHart + Exc + Eec Etot = -4535.1268020654597 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 13445.7266553956 13445.7266553956 L=0, dif of log deris for semi local = 43242.0191809653 43242.0191809653 L=1, dif of log deris for all electrons = 3921.3988089119 2546463244.8375620842 L=1, dif of log deris for semi local = 7031.4152355517 2553811680.8101029396 L=2, dif of log deris for all electrons = 2.8898101702 311.2006676941 L=2, dif of log deris for semi local = 0.0529314355 9.0937665092 L=3, dif of log deris for all electrons = 0.4443730507 0.2577809490 L=3, dif of log deris for semi local = 0.1964769924 0.2103526426 *********************************************************** ** Core electron densities for PCC ** ***********************************************************