*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 34 max.ocupied.N 4 total.electron 34.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.000 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 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 -458.5253660071612 -458.5253660071612 n= 2 l= 0 -58.9287610914189 -58.9287610914189 n= 2 l= 1 -51.3841231532851 -52.9154710120884 n= 3 l= 0 -7.7986125202929 -7.7986125202929 n= 3 l= 1 -5.5479554118717 -5.7646980777627 n= 3 l= 2 -1.9250726909206 -1.9578407970340 n= 4 l= 0 -0.6388900853857 -0.6388900853857 n= 4 l= 1 -0.2403256938269 -0.2545968983148 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1419.0244149975977 Ekin = 2486.1785585047369 EHart = 1039.2294034197810 Exc = -84.8624323576136 Eec = -5871.2328301454891 Etot = Ekin + EHart + Exc + Eec Etot = -2430.6873005785847 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 425.9318120241 425.9318120241 L=0, dif of log deris for semi local = 572.7901671226 572.7901671226 L=1, dif of log deris for all electrons = 483.5817157323 385.6362976392 L=1, dif of log deris for semi local = 35.2678084282 2.9459658667 L=2, dif of log deris for all electrons = 6.6446353442 6.3569740087 L=2, dif of log deris for semi local = 0.0037248388 0.0078825333 L=3, dif of log deris for all electrons = 0.0003038202 0.0003063947 L=3, dif of log deris for semi local = 0.0002975093 0.0002977176 *********************************************************** ** Core electron densities for PCC ** ***********************************************************