*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.300 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1412.8791679237443 -1412.8791679237443 n= 2 l= 0 -224.6715788894984 -224.6715788894984 n= 2 l= 1 -197.8509498169297 -212.9765473042671 n= 3 l= 0 -47.9112574616640 -47.9112574616640 n= 3 l= 1 -39.8265130462624 -42.7765842336727 n= 3 l= 2 -29.6132030263913 -30.2432805273571 n= 4 l= 0 -9.5164633800821 -9.5164633800821 n= 4 l= 1 -6.9805423246168 -7.6107094211408 n= 4 l= 2 -3.6075815836534 -3.7161987141831 n= 4 l= 3 -0.0317404012895 -0.0404780606420 n= 5 l= 0 -1.3404168003309 -1.3404168003309 n= 5 l= 1 -0.7357918591314 -0.8254688454714 n= 5 l= 2 -0.0878810869389 -0.0936199137113 n= 6 l= 0 -0.1280695787949 -0.1280695787949 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5257.5967820227324 Ekin = 9066.4616413630447 EHart = 3305.8329595286459 Exc = -198.3075280649117 Eec = -20672.6381830533974 Etot = Ekin + EHart + Exc + Eec Etot = -8498.6511102266177 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 253.7085895959 253.7085895959 L=0, dif of log deris for semi local = 42.1825247735 42.1825247735 L=1, dif of log deris for all electrons = 47.6246729991 24.7286583991 L=1, dif of log deris for semi local = 0.1863129392 0.0223440663 L=2, dif of log deris for all electrons = 18.6890654512 476.2705175147 L=2, dif of log deris for semi local = 0.6988690204 0.2676423641 L=3, dif of log deris for all electrons = 6.1169511591 6.9632928928 L=3, dif of log deris for semi local = 0.0343956969 0.0125693513 *********************************************************** ** Core electron densities for PCC ** ***********************************************************