*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 6000 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 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 70 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 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 -192.0284880642857 -192.0284880642857 n= 2 l= 0 -22.0616645777045 -22.0616645777045 n= 2 l= 1 -18.5039279188862 -18.7541904543935 n= 3 l= 0 -2.6085959659466 -2.6085959659466 n= 3 l= 1 -1.6686843576365 -1.6983370644395 n= 3 l= 2 -0.2500033595043 -0.2525362198685 n= 4 l= 0 -0.2118570107940 -0.2118570107940 n= 4 l= 1 -0.0856672531246 -0.0869763607907 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -556.3249047887514 Ekin = 941.0894708776984 EHart = 395.8200106136535 Exc = -37.6364871175307 Eec = -2241.8958293146202 Etot = Ekin + EHart + Exc + Eec Etot = -942.6228349407990 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 17.8621560057 17.8621560057 L=0, dif of log deris for semi local = 391.2001433964 391.2001433964 L=1, dif of log deris for all electrons = 23.9162360949 29.5206602285 L=1, dif of log deris for semi local = 0.1459011522 0.2497788608 L=2, dif of log deris for all electrons = 184.5770897193 38.0567883358 L=2, dif of log deris for semi local = 88.7224772830 0.6271160942 *********************************************************** ** Core electron densities for PCC ** ***********************************************************