*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pd_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 46 max.ocupied.N 5 total.electron 46.0000 valence.electron 18.0000 <<< 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 OFF 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 5.00000 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 -871.9347125717395 -871.9347125717395 n= 2 l= 0 -127.4647355214494 -127.4647355214494 n= 2 l= 1 -111.9855333695108 -117.5404310996247 n= 3 l= 0 -22.9999155171322 -22.9999155171322 n= 3 l= 1 -18.4554328167171 -19.4845973259894 n= 3 l= 2 -12.1860899459201 -12.3907351202136 n= 4 l= 0 -3.1768933548452 -3.1768933548452 n= 4 l= 1 -1.9112650385189 -2.0798593794161 n= 4 l= 2 -0.2534777627952 -0.2707817402428 n= 5 l= 0 -0.1689277526101 -0.1689277526101 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2990.9360918666134 Ekin = 5211.3900843540441 EHart = 2059.6828537299502 Exc = -109.0332872101649 Eec = -12182.7097943821973 Etot = Ekin + EHart + Exc + Eec Etot = -5020.6701435083678 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on *********************************************************** ** Core electron densities for PCC ** ***********************************************************