*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Os_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 76 max.ocupied.N 6 total.electron 76.0000 valence.electron 30.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.40000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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 3000 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 -2661.2261665658916 -2661.2261665658916 n= 2 l= 0 -460.8085156868146 -460.8085156868146 n= 2 l= 1 -387.5619189862704 -442.1491954392504 n= 3 l= 0 -108.9136219281197 -108.9136219281197 n= 3 l= 1 -88.5748545177165 -100.3816474360194 n= 3 l= 2 -70.4533465826371 -72.9492136903872 n= 4 l= 0 -22.5362889702523 -22.5362889702523 n= 4 l= 1 -16.1892197840135 -18.9766165644296 n= 4 l= 2 -9.5043221775732 -10.0191948527587 n= 4 l= 3 -1.9386932131320 -2.0484795870662 n= 5 l= 0 -3.2808765173377 -3.2808765173377 n= 5 l= 1 -1.7331309542609 -2.1739527230838 n= 5 l= 2 -0.2220826248260 -0.2598110992889 n= 6 l= 0 -0.2333917489979 -0.2333917489979 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10531.2056093404681 Ekin = 19358.5769973278693 EHart = 6758.9088930106036 Exc = -240.2089059477169 Eec = -43101.9032972611458 Etot = Ekin + EHart + Exc + Eec Etot = -17224.6263128703904 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2611.6159107425 2611.6159107425 L=0, dif of log deris for semi local = 2770.2852814237 2770.2852814237 L=1, dif of log deris for all electrons = 9040.2757769664 962.6548545684 L=1, dif of log deris for semi local = 144.4341237988 0.0684003037 L=2, dif of log deris for all electrons = 1.8781037354 7.2841505911 L=2, dif of log deris for semi local = 0.6475262074 3.1727873083 L=3, dif of log deris for all electrons = 30820.9185033680 23533.2348634257 L=3, dif of log deris for semi local = 29278.6539156450 22450.3755290125 *********************************************************** ** Core electron densities for PCC ** ***********************************************************