*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 36 max.ocupied.N 4 total.electron 36.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.200 grid.num 10000 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 0.70000 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 3.70000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 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 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -519.0827060941845 -519.0827060941845 n= 2 l= 0 -68.3504855053436 -68.3504855053436 n= 2 l= 1 -59.8523013992852 -61.8259769523732 n= 3 l= 0 -9.6430554362965 -9.6430554362965 n= 3 l= 1 -7.0711065961721 -7.3628170329568 n= 3 l= 2 -2.9533676873567 -3.0010787315938 n= 4 l= 0 -0.8470325001217 -0.8470325001217 n= 4 l= 1 -0.3367134809301 -0.3607268820077 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1636.0477181978204 Ekin = 2863.9103114448999 EHart = 1185.6179011146480 Exc = -93.3352447978022 Eec = -6747.5213323233547 Etot = Ekin + EHart + Exc + Eec Etot = -2791.3283645616089 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 36.7560866758 36.7560866758 L=0, dif of log deris for semi local = 1.1352995516 1.1352995516 L=1, dif of log deris for all electrons = 33.9761138477 146.6098599545 L=1, dif of log deris for semi local = 0.0074744729 0.6124938321 L=2, dif of log deris for all electrons = 6.9662753302 2873.6271625589 L=2, dif of log deris for semi local = 977.3775189897 5912.8793909707 L=3, dif of log deris for all electrons = 1.9168709037 1.7438204708 L=3, dif of log deris for semi local = 1.8080466868 1.9389971542 *********************************************************** ** Core electron densities for PCC ** ***********************************************************