*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name In_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 49 max.ocupied.N 5 total.electron 49.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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 -1001.7726194825768 -1001.7726194825768 n= 2 l= 0 -149.7855356084895 -149.7855356084895 n= 2 l= 1 -131.5822192320460 -138.9579586357057 n= 3 l= 0 -28.4617553567151 -28.4617553567151 n= 3 l= 1 -23.1221898773699 -24.5368438952906 n= 3 l= 2 -15.9929801581033 -16.2781280281909 n= 4 l= 0 -4.3048940107037 -4.3048940107037 n= 4 l= 1 -2.7564373537107 -3.0069506188819 n= 4 l= 2 -0.6905048874290 -0.7216446955770 n= 5 l= 0 -0.3076622007462 -0.3076622007462 n= 5 l= 1 -0.1007652215905 -0.1120419345578 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3509.6754245820530 Ekin = 6118.3145470183499 EHart = 2378.8177133738682 Exc = -120.9680190854899 Eec = -14231.5918009392171 Etot = Ekin + EHart + Exc + Eec Etot = -5855.4275596324887 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 7020.9518460179 7020.9518460179 L=0, dif of log deris for semi local = 3520.2169194658 3520.2169194658 L=1, dif of log deris for all electrons = 2702.2662292354 1572.3757824266 L=1, dif of log deris for semi local = 886.0243028398 188.7927486924 L=2, dif of log deris for all electrons = 28563.4074641957 30286.4195352807 L=2, dif of log deris for semi local = 139.8159368330 91.3916527437 L=3, dif of log deris for all electrons = 353.2425064155 281.2549362524 L=3, dif of log deris for semi local = 47.6887251470 93.3010303458 *********************************************************** ** Core electron densities for PCC ** ***********************************************************