*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt_LDA2 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 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 0.00000000000001 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.37000 local.origin.ratio 1.50000 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 0.05000 pcc.ratio.origin 4.00000 <<< 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 -2851.0246518076074 -2851.0246518076074 n= 2 l= 0 -500.7675695989569 -500.7675695989569 n= 2 l= 1 -419.5773268009488 -482.7731160989609 n= 3 l= 0 -117.5565403925534 -117.5565403925534 n= 3 l= 1 -95.1311965743901 -109.0337491871041 n= 3 l= 2 -76.2644154408450 -79.2566171986261 n= 4 l= 0 -25.2038964606381 -25.2038964606381 n= 4 l= 1 -18.1707685255758 -21.4925075677842 n= 4 l= 2 -11.0117245109156 -11.6288260553547 n= 4 l= 3 -2.4913279096605 -2.6162579952115 n= 5 l= 0 -3.7401140663584 -3.7401140663584 n= 5 l= 1 -1.9757303585096 -2.5285515914397 n= 5 l= 2 -0.2702136603910 -0.3201237397725 n= 6 l= 0 -0.2539263989263 -0.2539263989263 n= 6 l= 1 -0.0578673497311 -0.0811595132019 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11377.9828263580184 Ekin = 21079.1382748249416 EHart = 7219.2192133719154 Exc = -348.8246248546236 Eec = -46432.4550450872703 Etot = Ekin + EHart + Exc + Eec Etot = -18482.9221817450343 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 9.1105017649 9.1105017649 L=0, dif of log deris for semi local = 0.2709811603 0.2709811603 L=1, dif of log deris for all electrons = 34.2668623860 60.9298661357 L=1, dif of log deris for semi local = 0.3138243788 12.6749475378 L=2, dif of log deris for all electrons = 22.6503010498 4.4569730719 L=2, dif of log deris for semi local = 0.5575292828 0.0171243196 *********************************************************** ** Core electron densities for PCC ** ***********************************************************