*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 53 max.ocupied.N 5 total.electron 53.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.400 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.30000 log.deri.MaxE 1.30000 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 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1198.0418355901147 -1198.0418355901147 n= 2 l= 0 -185.2000758947925 -185.2000758947925 n= 2 l= 1 -164.3051629068318 -175.2355895903514 n= 3 l= 0 -37.3621314138792 -37.3621314138792 n= 3 l= 1 -30.8887574787350 -32.9467784602358 n= 3 l= 2 -21.9870003213406 -22.4194838435133 n= 4 l= 0 -6.5252062422037 -6.5252062422037 n= 4 l= 1 -4.5469710453781 -4.9519166268701 n= 4 l= 2 -1.8096245107591 -1.8728056546691 n= 5 l= 0 -0.6327711841033 -0.6327711841033 n= 5 l= 1 -0.2525357956918 -0.2903011971992 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4335.9512331090291 Ekin = 7467.8460620111900 EHart = 2826.6597148971409 Exc = -176.1266087309283 Eec = -17223.5039472924218 Etot = Ekin + EHart + Exc + Eec Etot = -7105.1247791150190 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3.5077838167 3.5077838167 L=0, dif of log deris for semi local = 5.3304848947 5.3304848947 L=1, dif of log deris for all electrons = 0.1888671835 0.3080697399 L=1, dif of log deris for semi local = 7.0555938335 0.0959050933 *********************************************************** ** Core electron densities for PCC ** ***********************************************************