*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nb_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 41 max.ocupied.N 5 total.electron 41.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.500 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 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 -689.4301662163473 -689.4301662163473 n= 2 l= 0 -96.5132614756941 -96.5132614756941 n= 2 l= 1 -85.1535815636540 -88.6647142767222 n= 3 l= 0 -16.1440412669061 -16.1440412669061 n= 3 l= 1 -12.6468490061199 -13.2173526608381 n= 3 l= 2 -7.2344195005685 -7.3402106689918 n= 4 l= 0 -2.2264891895258 -2.2264891895258 n= 4 l= 1 -1.3321527345198 -1.4118209625015 n= 4 l= 2 -0.1721524921814 -0.1786014437349 n= 5 l= 0 -0.1787355306743 -0.1787355306743 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2289.6640827230367 Ekin = 3954.3944172192032 EHart = 1570.1555298072121 Exc = -114.9400442187335 Eec = -9232.0058947454709 Etot = Ekin + EHart + Exc + Eec Etot = -3822.3959919377889 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 14259.2347385800 14259.2347385800 L=0, dif of log deris for semi local = 5020.9235530376 5020.9235530376 L=1, dif of log deris for all electrons = 76.2470319200 15070.4173866310 L=1, dif of log deris for semi local = 2.2372873471 7889.3308081563 L=2, dif of log deris for all electrons = 2.8238180782 214.0564622754 L=2, dif of log deris for semi local = 2.2598900571 349.8512718721 L=3, dif of log deris for all electrons = 1283.0064292408 865.9064178842 L=3, dif of log deris for semi local = 1319.8954432315 2699.6823659259 *********************************************************** ** Core electron densities for PCC ** ***********************************************************