*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fr_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< 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 -3589.9310517905469 -3589.9310517905469 n= 2 l= 0 -653.6854722435482 -653.6854722435482 n= 2 l= 1 -536.6277013540096 -640.0183238335221 n= 3 l= 0 -162.7357503882193 -162.7357503882193 n= 3 l= 1 -130.9407803352683 -153.9083308867192 n= 3 l= 2 -106.5478442679556 -111.2905997972152 n= 4 l= 0 -38.8050258023232 -38.8050258023232 n= 4 l= 1 -28.6447769810059 -34.6881726647626 n= 4 l= 2 -19.4191052793893 -20.5583162099550 n= 4 l= 3 -9.0873344958829 -9.3799723586826 n= 5 l= 0 -7.7746494228429 -7.7746494228429 n= 5 l= 1 -4.8319939020854 -6.1577601538516 n= 5 l= 2 -1.9969671288796 -2.1838992365512 n= 6 l= 0 -0.9891399767567 -0.9891399767567 n= 6 l= 1 -0.4013870423294 -0.5698090404191 n= 7 l= 0 -0.0874503706918 -0.0874503706918 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14957.5515457827751 Ekin = 27945.6889031965402 EHart = 9247.1551776588858 Exc = -289.3374011428353 Eec = -61026.2921122608459 Etot = Ekin + EHart + Exc + Eec Etot = -24122.7854325482549 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 16.3349327012 16.3349327012 L=0, dif of log deris for semi local = 4.0037486719 4.0037486719 L=1, dif of log deris for all electrons = 2947729.6889237040 8179.6549293838 L=1, dif of log deris for semi local = 1131.8569893287 14877.4633411321 L=2, dif of log deris for all electrons = 2846.3055214048 3196.3698990269 L=2, dif of log deris for semi local = 5.9433825588 776.3839179301 L=3, dif of log deris for all electrons = 0.0648829060 0.2230859481 L=3, dif of log deris for semi local = 0.0020613719 0.0042613021 *********************************************************** ** Core electron densities for PCC ** ***********************************************************