*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ir_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 77 max.ocupied.N 6 total.electron 77.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.700 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.60000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -4.30000 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 -2719.9172281034571 -2719.9172281034571 n= 2 l= 0 -473.6646557164381 -473.6646557164381 n= 2 l= 1 -399.9589981900563 -457.8841482089770 n= 3 l= 0 -112.5018516622698 -112.5018516622698 n= 3 l= 1 -91.9033899886941 -104.4529821688129 n= 3 l= 2 -73.2950975765976 -75.9525881897343 n= 4 l= 0 -23.5159551038788 -23.5159551038788 n= 4 l= 1 -17.0338467375622 -20.0245336768799 n= 4 l= 2 -10.1413249434660 -10.6974687852259 n= 4 l= 3 -2.3414173808994 -2.4635942927664 n= 5 l= 0 -3.4806235021407 -3.4806235021407 n= 5 l= 1 -1.8621184677907 -2.3518651446131 n= 5 l= 2 -0.2538461155218 -0.2982479589136 n= 6 l= 0 -0.2385607705695 -0.2385607705695 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10839.0532059189663 Ekin = 19828.7523231196828 EHart = 6969.8746844196585 Exc = -244.1919838968026 Eec = -44296.2327590632558 Etot = Ekin + EHart + Exc + Eec Etot = -17741.7977354207178 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2723.0719691685 2723.0719691685 L=0, dif of log deris for semi local = 979.2977936112 979.2977936112 L=1, dif of log deris for all electrons = 645.0223083993 334.8783066141 L=1, dif of log deris for semi local = 5.0104828751 2.7035985962 L=2, dif of log deris for all electrons = 109.6900337358 0.3328513760 L=2, dif of log deris for semi local = 118.1932738470 0.6158304829 L=3, dif of log deris for all electrons = 30.8057272928 132.6391064028 L=3, dif of log deris for semi local = 3965.3522319524 14720.2303334853 *********************************************************** ** Core electron densities for PCC ** ***********************************************************