*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< 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 -450.1361096317920 -450.1361096317920 n= 2 l= 0 -58.5459334544291 -58.5459334544291 n= 2 l= 1 -50.7546324357876 -52.1977764787935 n= 3 l= 0 -7.6583982715987 -7.6583982715987 n= 3 l= 1 -5.4168974945887 -5.6263201784511 n= 3 l= 2 -2.0031311127490 -2.0373922033240 n= 4 l= 0 -0.6379451857671 -0.6379451857671 n= 4 l= 1 -0.2438613067698 -0.2577409442499 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1397.1494739324410 Ekin = 2444.8248947067932 EHart = 1036.3456672790421 Exc = -69.3191882783902 Eec = -5827.1084647308153 Etot = Ekin + EHart + Exc + Eec Etot = -2415.2570910233703 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 7581.7588751285 7581.7588751285 L=0, dif of log deris for semi local = 17828.9550936342 17828.9550936342 L=1, dif of log deris for all electrons = 124.9391622301 603.3079287877 L=1, dif of log deris for semi local = 2.2872481848 18.3253246134 L=2, dif of log deris for all electrons = 11.0062074005 9.5638013293 L=2, dif of log deris for semi local = 0.0648153036 0.1782429228 L=3, dif of log deris for all electrons = 0.0003385212 0.0003413310 L=3, dif of log deris for semi local = 0.0003316198 0.0003318434 *********************************************************** ** Core electron densities for PCC ** ***********************************************************