*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lr_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 103 max.ocupied.N 7 total.electron 103.0000 valence.electron 25.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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 1.70000 local.origin.ratio 3.60000 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 -5438.2036981250749 -5438.2036981250749 n= 2 l= 0 -1062.3377966194748 -1062.3377966194748 n= 2 l= 1 -813.4959640372940 -1060.2715075101469 n= 3 l= 0 -277.6724763405871 -277.6724763405871 n= 3 l= 1 -211.5220899966912 -269.9756528086389 n= 3 l= 2 -175.5977265618450 -186.6697643969140 n= 4 l= 0 -74.8724089401893 -74.8724089401893 n= 4 l= 1 -53.7952241385866 -69.8735985138834 n= 4 l= 2 -39.3615532736246 -42.1952883405901 n= 4 l= 3 -23.1749606042350 -23.9708645223877 n= 5 l= 0 -17.3466382198043 -17.3466382198043 n= 5 l= 1 -10.6439997257080 -14.9380936665397 n= 5 l= 2 -5.4786400624575 -6.1144746355281 n= 5 l= 3 -0.3423011078015 -0.4374018247569 n= 6 l= 0 -2.4120444361960 -2.4120444361960 n= 6 l= 1 -0.9521306165087 -1.6123789174352 n= 6 l= 2 -0.0507835506131 -0.0741665297501 n= 7 l= 0 -0.1875389590753 -0.1875389590753 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -23879.9355308843515 Ekin = 47811.8005374179847 EHart = 13921.0421119294806 Exc = -579.1332479019296 Eec = -98764.4303071530449 Etot = Ekin + EHart + Exc + Eec Etot = -37610.7209057075088 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3484.8173593390 3484.8173593390 L=0, dif of log deris for semi local = 20863.8164584976 20863.8164584976 L=1, dif of log deris for all electrons = 555.0376051329 3104.7557540286 L=1, dif of log deris for semi local = 138.0184642090 587.0716462433 L=2, dif of log deris for all electrons = 10.7789712081 10.9022773702 L=2, dif of log deris for semi local = 14.0336140096 13.5528882965 L=3, dif of log deris for all electrons = 1307.2391946350 13191.6602682184 L=3, dif of log deris for semi local = 165.0991648043 1924.1219403044 *********************************************************** ** Core electron densities for PCC ** ***********************************************************