*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 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 -1830.0198633367336 -1830.0198633367336 n= 2 l= 0 -302.0764659195651 -302.0764659195651 n= 2 l= 1 -262.1257150458858 -287.6025629682649 n= 3 l= 0 -66.9039815301000 -66.9039815301000 n= 3 l= 1 -55.3426058181839 -60.5726519832765 n= 3 l= 2 -42.6404164473328 -43.7772467434449 n= 4 l= 0 -13.4290172936629 -13.4290172936629 n= 4 l= 1 -9.7791057590366 -10.9508937138255 n= 4 l= 2 -5.3158180608994 -5.5272805894463 n= 4 l= 3 -0.2790248388065 -0.3062137383060 n= 5 l= 0 -1.8100658289438 -1.8100658289438 n= 5 l= 1 -0.9577485123735 -1.1196158004829 n= 5 l= 2 -0.0952753041850 -0.1051544461360 n= 6 l= 0 -0.1564065877609 -0.1564065877609 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6982.5966588981928 Ekin = 12317.0840685425137 EHart = 4396.6497616126044 Exc = -243.3040425155686 Eec = -27770.1157211308382 Etot = Ekin + EHart + Exc + Eec Etot = -11299.6859334912897 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 12.2227220599 12.2227220599 L=0, dif of log deris for semi local = 0.0427022834 0.0427022834 L=1, dif of log deris for all electrons = 36.6798479257 28.8678035053 L=1, dif of log deris for semi local = 0.8559470323 0.0460817667 L=2, dif of log deris for all electrons = 71.0618205878 104.7506504844 L=2, dif of log deris for semi local = 0.0943111200 0.0088751796 L=3, dif of log deris for all electrons = 7.0098152721 19.9657799984 L=3, dif of log deris for semi local = 13.1861357865 22.7154926371 *********************************************************** ** Core electron densities for PCC ** ***********************************************************