*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name F_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 9 max.ocupied.N 2 total.electron 9.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.800 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.30000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -23.5352602145518 -23.5352602145518 n= 2 l= 0 -1.0636494452514 -1.0636494452514 n= 2 l= 1 -0.4325903844455 -0.4349722002465 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -51.3667257813364 Ekin = 96.0704318688959 EHart = 49.4883024112244 Exc = -8.9720580981179 Eec = -235.2237490701661 Etot = Ekin + EHart + Exc + Eec Etot = -98.6370728881636 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 7.2144343879 7.2144343879 L=0, dif of log deris for semi local = 0.4189525206 0.4189525206 L=1, dif of log deris for all electrons = 1.3268050142 0.1873427276 L=1, dif of log deris for semi local = 3.5557873457 2.5177186313 L=2, dif of log deris for all electrons = 0.0327065230 0.0328171679 L=2, dif of log deris for semi local = 0.0325527504 0.0325775567 *********************************************************** ** Core electron densities for PCC ** ***********************************************************