*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name No_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 102 max.ocupied.N 7 total.electron 102.0000 valence.electron 24.0000 <<< 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 -5311.9283600375220 -5311.9283600375220 n= 2 l= 0 -1033.4413496626548 -1033.4413496626548 n= 2 l= 1 -794.9458915347332 -1029.4899942835987 n= 3 l= 0 -269.2312724423747 -269.2312724423747 n= 3 l= 1 -205.7775451757340 -261.2104737026390 n= 3 l= 2 -170.7372017324379 -181.3179547114469 n= 4 l= 0 -72.1217906849705 -72.1217906849705 n= 4 l= 1 -51.9138959846607 -67.0973872838481 n= 4 l= 2 -37.8435687124101 -40.5347634570354 n= 4 l= 3 -21.9932614528287 -22.7448822885752 n= 5 l= 0 -16.4986889935956 -16.4986889935956 n= 5 l= 1 -10.0978270914608 -14.1179725848460 n= 5 l= 2 -5.0922654909407 -5.6882747857814 n= 5 l= 3 -0.1483797316331 -0.2318446755020 n= 6 l= 0 -2.1876986675547 -2.1876986675547 n= 6 l= 1 -0.8228996154089 -1.4173344688682 n= 7 l= 0 -0.1551236226383 -0.1551236226383 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -23243.7009548900460 Ekin = 46347.1337105814237 EHart = 13602.7698587754676 Exc = -568.4894679029675 Eec = -96041.1446747894806 Etot = Ekin + EHart + Exc + Eec Etot = -36659.7305733355533 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2218.5373975990 2218.5373975990 L=0, dif of log deris for semi local = 1486.4790856069 1486.4790856069 L=1, dif of log deris for all electrons = 59.0334387796 809.4529294306 L=1, dif of log deris for semi local = 11.4258127491 530.0588793228 L=2, dif of log deris for all electrons = 3.3533283007 1.3412245162 L=2, dif of log deris for semi local = 1.4650939044 0.4507489563 L=3, dif of log deris for all electrons = 170.8815932346 9235.7355127266 L=3, dif of log deris for semi local = 7.0640176950 23.3922242433 *********************************************************** ** Core electron densities for PCC ** ***********************************************************