*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cl_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 17 max.ocupied.N 3 total.electron 17.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.500 grid.num 9000 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 0.80000 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 1.50000 local.origin.ratio 1.80000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.08000 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 -97.8816335262615 -97.8816335262615 n= 2 l= 0 -9.1190698007116 -9.1190698007116 n= 2 l= 1 -7.0894871507778 -7.1508867248925 n= 3 l= 0 -0.7537942227365 -0.7537942227365 n= 3 l= 1 -0.3296570449951 -0.3342158465160 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -259.8897989552080 Ekin = 454.5866730096154 EHart = 203.6630770386074 Exc = -23.7125094873084 Eec = -1091.9518902535817 Etot = Ekin + EHart + Exc + Eec Etot = -457.4146496926674 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 13.4625977808 13.4625977808 L=0, dif of log deris for semi local = 0.0088766487 0.0088766487 L=1, dif of log deris for all electrons = 120.0470817300 148.7998883611 L=1, dif of log deris for semi local = 0.2967796709 0.0614703583 *********************************************************** ** Core electron densities for PCC ** ***********************************************************