*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu_LDA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< 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 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 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 -1767.2589712003091 -1767.2589712003091 n= 2 l= 0 -290.2112518247875 -290.2112518247875 n= 2 l= 1 -252.3067337106993 -276.0358041771549 n= 3 l= 0 -63.8805167623835 -63.8805167623835 n= 3 l= 1 -52.8670852153089 -57.7080581208565 n= 3 l= 2 -40.5433371420594 -41.5943098031412 n= 4 l= 0 -12.7233155795682 -12.7233155795682 n= 4 l= 1 -9.2533958731955 -10.3281355117087 n= 4 l= 2 -4.9614324812066 -5.1538098818528 n= 4 l= 3 -0.1682460724064 -0.1907787133721 n= 5 l= 0 -1.7213285714137 -1.7213285714137 n= 5 l= 1 -0.9174747972953 -1.0636671338792 n= 5 l= 2 -0.0979200586093 -0.1069633360875 n= 6 l= 0 -0.1544716067725 -0.1544716067725 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6714.9736787340498 Ekin = 11815.1232280942859 EHart = 4232.1049522446956 Exc = -236.6742049050974 Eec = -26680.2511207786156 Etot = Ekin + EHart + Exc + Eec Etot = -10869.6971453447313 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 18.5254082374 18.5254082374 L=0, dif of log deris for semi local = 0.0699689915 0.0699689915 L=1, dif of log deris for all electrons = 6.3302242552 22.0787779978 L=1, dif of log deris for semi local = 0.0002680234 0.0178594483 L=2, dif of log deris for all electrons = 17.4665703039 204.8467469027 L=2, dif of log deris for semi local = 0.0410703601 0.1566463778 L=3, dif of log deris for all electrons = 0.2854611779 27.7756417185 L=3, dif of log deris for semi local = 0.0043255014 59.4863769600 *********************************************************** ** Core electron densities for PCC ** ***********************************************************