*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.60000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -4.00000 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 -2823.3058975754029 -2823.3058975754029 n= 2 l= 0 -493.0913491076988 -493.0913491076988 n= 2 l= 1 -412.3150556020399 -473.9681241264013 n= 3 l= 0 -117.5050443115407 -117.5050443115407 n= 3 l= 1 -95.2182353482970 -108.6139397550727 n= 3 l= 2 -76.0343890807006 -78.8582117556092 n= 4 l= 0 -24.7627768965578 -24.7627768965578 n= 4 l= 1 -17.7975276473825 -21.0224117280083 n= 4 l= 2 -10.6847558152528 -11.2848798886195 n= 4 l= 3 -2.6277549670698 -2.7626823117270 n= 5 l= 0 -3.6427298757687 -3.6427298757687 n= 5 l= 1 -1.8949338165459 -2.4362486921020 n= 5 l= 2 -0.2140097892327 -0.2622328927666 n= 6 l= 0 -0.2176600112686 -0.2176600112686 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11248.8200214142435 Ekin = 20813.5479820409819 EHart = 7204.3649629376605 Exc = -249.3465498340453 Eec = -46153.3860577749801 Etot = Ekin + EHart + Exc + Eec Etot = -18384.8196626303834 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 36318.5345291511 36318.5345291511 L=0, dif of log deris for semi local = 40410.8850800853 40410.8850800853 L=1, dif of log deris for all electrons = 25119.2792117643 711.7064224806 L=1, dif of log deris for semi local = 19825.3191476185 431.5823703081 L=2, dif of log deris for all electrons = 0.1685996472 0.0222655559 L=2, dif of log deris for semi local = 0.8765680172 0.0536888312 L=3, dif of log deris for all electrons = 19.0317734011 13.9112437711 L=3, dif of log deris for semi local = 0.8041346069 0.1374880021 *********************************************************** ** Core electron densities for PCC ** ***********************************************************