*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.50000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 1 num.pao 2 radial.cutoff.pao 8.00000 height.of.wall 15000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2850.9889096861298 -2850.9889096861298 n= 2 l= 0 -500.7306789621954 -500.7306789621954 n= 2 l= 1 -419.5404540293071 -482.7363306049796 n= 3 l= 0 -117.5199487212129 -117.5199487212129 n= 3 l= 1 -95.0946103186035 -108.9971453302292 n= 3 l= 2 -76.2277170390673 -79.2199060055084 n= 4 l= 0 -25.1674265831403 -25.1674265831403 n= 4 l= 1 -18.1342926588692 -21.4560327206836 n= 4 l= 2 -10.9752188706352 -11.5923212265775 n= 4 l= 3 -2.4549106874852 -2.5798318678745 n= 5 l= 0 -3.7047729590284 -3.7047729590284 n= 5 l= 1 -1.9423201440765 -2.4939965361295 n= 5 l= 2 -0.2445925689543 -0.2934531260024 n= 6 l= 0 -0.2410073867581 -0.2410073867581 n= 6 l= 1 -0.0519399055152 -0.0734364822163 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11375.3010878661244 Ekin = 21079.1257591919930 EHart = 7221.9456270264518 Exc = -348.8759217714071 Eec = -46435.1460428131541 Etot = Ekin + EHart + Exc + Eec Etot = -18482.9505783661152 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 101.0117339220 101.0117339220 L=0, dif of log deris for semi local = 2.6207127524 2.6207127524 L=1, dif of log deris for all electrons = 119.7051559543 133.5766813525 L=1, dif of log deris for semi local = 12.2250444786 6.0097914434 L=2, dif of log deris for all electrons = 16.7196616019 20.4957300220 L=2, dif of log deris for semi local = 0.0601362778 0.3296443282 *********************************************************** ** Core electron densities for PCC ** ***********************************************************