*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 44.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.800 grid.num 9000 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 0.40000 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 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -827.9998419356994 -827.9998419356994 n= 2 l= 0 -121.0342760861246 -121.0342760861246 n= 2 l= 1 -106.8381944302139 -111.8693657478371 n= 3 l= 0 -22.2028511708557 -22.2028511708557 n= 3 l= 1 -17.9930131787098 -18.9130385241927 n= 3 l= 2 -11.9866201221620 -12.1687402573589 n= 4 l= 0 -3.7440800493910 -3.7440800493910 n= 4 l= 1 -2.5646977818825 -2.7163509496957 n= 4 l= 2 -0.9546481287537 -0.9723520947896 n= 4 l= 3 -0.0957292112773 -0.0957330643413 n= 5 l= 0 -0.6504424166672 -0.6504424166672 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2859.9500564444470 Ekin = 4887.9293600492902 EHart = 1918.1220043770409 Exc = -104.0940617878531 Eec = -11451.3272240171700 Etot = Ekin + EHart + Exc + Eec Etot = -4749.3699213786922 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.7237501370 1.7237501370 L=0, dif of log deris for semi local = 0.5688875662 0.5688875662 L=1, dif of log deris for all electrons = 49.2431737626 26.4599212466 L=1, dif of log deris for semi local = 0.0812371713 0.0987840347 L=2, dif of log deris for all electrons = 268.8863169650 99.8179414677 L=2, dif of log deris for semi local = 2.7861587576 0.0340199712 L=3, dif of log deris for all electrons = 0.2748047934 0.2973158836 L=3, dif of log deris for semi local = 0.3389393895 0.3354659480 *********************************************************** ** Core electron densities for PCC ** ***********************************************************