*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cl_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< 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 2.700 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 3.50000 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 0.04000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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 -100.7630734602070 -100.7630734602070 n= 2 l= 0 -9.2522827173134 -9.2522827173134 n= 2 l= 1 -7.0218341580200 -7.0840752334707 n= 3 l= 0 -0.7597804035803 -0.7597804035803 n= 3 l= 1 -0.3193142288944 -0.3239874392305 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -265.4762555069861 Ekin = 461.5988567749372 EHart = 203.5954057620360 Exc = -26.7432924653383 Eec = -1098.9093371374208 Etot = Ekin + EHart + Exc + Eec Etot = -460.4583670657859 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 30.2082836706 30.2082836706 L=0, dif of log deris for semi local = 0.5187404518 0.5187404518 L=1, dif of log deris for all electrons = 2601.7747044989 3368.1682135329 L=1, dif of log deris for semi local = 95.3626498916 9.3830083943 L=2, dif of log deris for all electrons = 21.0532408942 16.2313058135 L=2, dif of log deris for semi local = 0.1087018457 0.1514350376 *********************************************************** ** Core electron densities for PCC ** ***********************************************************