*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pu_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 94 max.ocupied.N 7 total.electron 94.0000 valence.electron 16.0000 <<< 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 -4375.0467015972026 -4375.0467015972026 n= 2 l= 0 -824.5230989912745 -824.5230989912745 n= 2 l= 1 -656.1628801815846 -811.0400652251355 n= 3 l= 0 -209.5481942331392 -209.5481942331392 n= 3 l= 1 -164.3592270347339 -200.2411570706184 n= 3 l= 2 -135.7066199018084 -142.9312609229740 n= 4 l= 0 -53.8082202002073 -53.8082202002073 n= 4 l= 1 -39.4746457273543 -48.9390687702384 n= 4 l= 2 -28.0686332388882 -29.8064304628477 n= 4 l= 3 -14.8120855647052 -15.2700414349064 n= 5 l= 0 -11.9425369737755 -11.9425369737755 n= 5 l= 1 -7.5684850480659 -9.8793278725171 n= 5 l= 2 -3.7206541910030 -4.0657292796080 n= 5 l= 3 -0.0454806163276 -0.0812263496504 n= 6 l= 0 -1.7245199638457 -1.7245199638457 n= 6 l= 1 -0.7443858639194 -1.1047000158257 n= 7 l= 0 -0.1466941563519 -0.1466941563519 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18704.4734105424359 Ekin = 35998.6979238275089 EHart = 11107.8780716934034 Exc = -486.3138841908074 Eec = -76272.9888615958625 Etot = Ekin + EHart + Exc + Eec Etot = -29652.7267502657560 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 82981.1072885023 82981.1072885023 L=0, dif of log deris for semi local = 219713.9846273604 219713.9846273604 L=1, dif of log deris for all electrons = 0.7926432525 1798.4856349588 L=1, dif of log deris for semi local = 0.1053309332 69.4311972862 L=2, dif of log deris for all electrons = 2876.4394580496 189.8370617917 L=2, dif of log deris for semi local = 6629.5581873663 132.4113432253 L=3, dif of log deris for all electrons = 0.7652949085 8.8732868245 L=3, dif of log deris for semi local = 0.0513818014 40.5980453415 *********************************************************** ** Core electron densities for PCC ** ***********************************************************