*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V_PBE 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 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.10000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 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 -191.9043652511832 -191.9043652511832 n= 2 l= 0 -21.9998836516254 -21.9998836516254 n= 2 l= 1 -18.4462152254093 -18.6963378700012 n= 3 l= 0 -2.5566536757608 -2.5566536757608 n= 3 l= 1 -1.6143170925211 -1.6439182581754 n= 3 l= 2 -0.2033400432596 -0.2058390094872 n= 4 l= 0 -0.1811656702937 -0.1811656702937 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -555.1002704151674 Ekin = 941.4369545649588 EHart = 396.7399835752223 Exc = -37.6635196780759 Eec = -2242.8239604864179 Etot = Ekin + EHart + Exc + Eec Etot = -942.3105420243128 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1783.4378563828 1783.4378563828 L=0, dif of log deris for semi local = 21.6704862031 21.6704862031 L=1, dif of log deris for all electrons = 21922.6377260855 3448.3561196422 L=1, dif of log deris for semi local = 37878.7047773138 2256.4863577167 L=2, dif of log deris for all electrons = 1814.6853264845 1355.2723042031 L=2, dif of log deris for semi local = 0.0087315133 0.0076151182 L=3, dif of log deris for all electrons = 0.0000496239 0.0000350516 L=3, dif of log deris for semi local = 0.0000921631 0.0000926022 *********************************************************** ** Core electron densities for PCC ** ***********************************************************