*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 26 max.ocupied.N 4 total.electron 26.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.000 grid.num 9000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.02000 pcc.ratio.origin 2.00000 <<< 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 15.00000 num.of.partition 1400 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -250.9987160203182 -250.9987160203182 n= 2 l= 0 -29.9777323847265 -29.9777323847265 n= 2 l= 1 -25.4590817616508 -25.8947355066515 n= 3 l= 0 -3.4065385374565 -3.4065385374565 n= 3 l= 1 -2.1668330869618 -2.2212894468919 n= 3 l= 2 -0.2906264968215 -0.2964494408456 n= 4 l= 0 -0.2036999514007 -0.2036999514007 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -738.1604210072729 Ekin = 1266.6856587894074 EHart = 537.6449424499891 Exc = -45.8268118353371 Eec = -3022.6961801038224 Etot = Ekin + EHart + Exc + Eec Etot = -1264.1923906997629 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 14397.2567339066 14397.2567339066 L=0, dif of log deris for semi local = 12372.4179909567 12372.4179909567 L=1, dif of log deris for all electrons = 2762.3162184884 3212.6146014154 L=1, dif of log deris for semi local = 404.8515888299 545.9313518912 L=2, dif of log deris for all electrons = 11620.6043043485 11881.3254238746 L=2, dif of log deris for semi local = 1.0029106585 1.0660922449 L=3, dif of log deris for all electrons = 0.0001270496 0.0001168275 L=3, dif of log deris for semi local = 0.0029916753 0.0028517433 *********************************************************** ** Core electron densities for PCC ** ***********************************************************