*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Re_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 75 max.ocupied.N 6 total.electron 75.0000 valence.electron 29.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 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 0.40000 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 1.40000 local.origin.ratio 3.70000 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 14.00000 num.of.partition 2400 matching.point.ratio 0.65000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2582.3710670124501 -2582.3710670124501 n= 2 l= 0 -445.1667601375173 -445.1667601375173 n= 2 l= 1 -375.4407559412577 -426.7553809187499 n= 3 l= 0 -104.7268206490225 -104.7268206490225 n= 3 l= 1 -85.3031732887910 -96.3774065509012 n= 3 l= 2 -67.6989664299526 -70.0422869745659 n= 4 l= 0 -21.4276043452621 -21.4276043452621 n= 4 l= 1 -15.3687929880196 -17.9588021238173 n= 4 l= 2 -8.8924378320854 -9.3687158692754 n= 4 l= 3 -1.5719837698186 -1.6703219170698 n= 5 l= 0 -3.0562976854720 -3.0562976854720 n= 5 l= 1 -1.6057014313028 -2.0001169895267 n= 5 l= 2 -0.1919946533228 -0.2235793184634 n= 6 l= 0 -0.2256699842131 -0.2256699842131 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10180.1259405920537 Ekin = 18661.4652157343880 EHart = 6546.7998342793735 Exc = -235.7518940305730 Eec = -41635.3273603408743 Etot = Ekin + EHart + Exc + Eec Etot = -16662.8142043576845 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 4418.4815957207 4418.4815957207 L=0, dif of log deris for semi local = 505.2839060078 505.2839060078 L=1, dif of log deris for all electrons = 985.7299064254 596.5438971555 L=1, dif of log deris for semi local = 3.0371140877 0.8783599527 L=2, dif of log deris for all electrons = 0.9609921252 5.3511153457 L=2, dif of log deris for semi local = 0.3312390106 1.0211795960 L=3, dif of log deris for all electrons = 747.1995270783 751.8851040495 L=3, dif of log deris for semi local = 1140.6451647763 1306.8086348853 *********************************************************** ** Core electron densities for PCC ** ***********************************************************