*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 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 -843.9875637933333 -843.9875637933333 n= 2 l= 0 -122.3664338355020 -122.3664338355020 n= 2 l= 1 -108.1152334133599 -113.4164833737856 n= 3 l= 0 -21.8237239046009 -21.8237239046009 n= 3 l= 1 -17.4394965558295 -18.3534581070197 n= 3 l= 2 -10.9243175552950 -11.1039203447493 n= 4 l= 0 -3.0156982508829 -3.0156982508829 n= 4 l= 1 -1.8129039733305 -1.9586125474600 n= 4 l= 2 -0.2171553882386 -0.2315762455123 n= 5 l= 0 -0.1683967301102 -0.1683967301102 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2877.7799162463289 Ekin = 4991.5132269443038 EHart = 1955.0262548993655 Exc = -134.5251810414724 Eec = -11600.9864650785439 Etot = Ekin + EHart + Exc + Eec Etot = -4788.9721642763470 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3902.5042523869 3902.5042523869 L=0, dif of log deris for semi local = 5.1963239206 5.1963239206 L=1, dif of log deris for all electrons = 3011.1321123686 2406.1676208969 L=1, dif of log deris for semi local = 270.6594234398 105.5324878438 L=2, dif of log deris for all electrons = 0.7601169312 12.7640889717 L=2, dif of log deris for semi local = 0.0229456820 0.4215434691 L=3, dif of log deris for all electrons = 1059.1588402497 456.0108844971 L=3, dif of log deris for semi local = 678.8715135288 348.7556528422 *********************************************************** ** Core electron densities for PCC ** ***********************************************************