*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fr_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 87 max.ocupied.N 7 total.electron 87.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.800 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -3623.1003775027393 -3623.1003775027393 n= 2 l= 0 -663.5249855698169 -663.5249855698169 n= 2 l= 1 -545.7035661671011 -651.4905959997898 n= 3 l= 0 -163.6130322242848 -163.6130322242848 n= 3 l= 1 -131.4503003413698 -155.4480619900256 n= 3 l= 2 -107.5143988006859 -112.5395460130400 n= 4 l= 0 -39.3683937553915 -39.3683937553915 n= 4 l= 1 -29.1493991670286 -35.2290815285935 n= 4 l= 2 -19.7603423600345 -20.8978030081661 n= 4 l= 3 -8.6390278388331 -8.9156215753039 n= 5 l= 0 -7.8218661074731 -7.8218661074731 n= 5 l= 1 -4.8796874360378 -6.1894356192354 n= 5 l= 2 -2.0039053447318 -2.1859426962853 n= 6 l= 0 -0.9905948043861 -0.9905948043861 n= 6 l= 1 -0.4026159874695 -0.5685065970880 n= 7 l= 0 -0.0830221030922 -0.0830221030922 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15125.8475115461661 Ekin = 28273.8487573987622 EHart = 9268.1653150077509 Exc = -421.9715008240041 Eec = -61375.6593416976320 Etot = Ekin + EHart + Exc + Eec Etot = -24255.6167701151244 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 16.5911491780 16.5911491780 L=0, dif of log deris for semi local = 3.9700265089 3.9700265089 L=1, dif of log deris for all electrons = 625.6579247419 10797.5762870272 L=1, dif of log deris for semi local = 99.9244607288 30504.6588200878 L=2, dif of log deris for all electrons = 2269.0596202237 5577.6610386254 L=2, dif of log deris for semi local = 1.4686768601 1327.1088657438 L=3, dif of log deris for all electrons = 177.7636832110 0.4181049995 L=3, dif of log deris for semi local = 0.0015263704 0.0014099963 *********************************************************** ** Core electron densities for PCC ** ***********************************************************