*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO 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 -8.000 grid.xmax 2.565 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.60000 local.origin.ratio 4.90000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5500 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1419.3302812214383 n= 2 l= 0 -226.1324242797495 n= 2 l= 1 -203.1286263077242 n= 3 l= 0 -48.3427742166503 n= 3 l= 1 -41.0321503196407 n= 3 l= 2 -30.1640912496208 n= 4 l= 0 -9.7372683764621 n= 4 l= 1 -7.3587471719101 n= 4 l= 2 -3.8230295472729 n= 5 l= 0 -1.4263602979502 n= 5 l= 1 -0.8282469717493 n= 5 l= 2 -0.1165113994847 n= 6 l= 0 -0.1370080644511 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5264.2865769079708 Ekin = 8988.0245523523881 EHart = 3286.3934515391479 Exc = -197.0855863424673 Eec = -20563.6377247338023 Etot = Ekin + EHart + Exc + Eec Etot = -8486.3053071847335 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.42398169386627 l mu 0 1 -0.13770851609785 l mu 0 2 0.07142365318842 l mu 0 3 0.34103709749415 l mu 0 4 0.72337047697191 l mu 1 0 -0.82580250053145 l mu 1 1 -0.04443348393401 l mu 1 2 0.14457382131908 l mu 1 3 0.43705320405290 l mu 1 4 0.83797406236024 l mu 2 0 -0.11536982715959 l mu 2 1 0.07694066832330 l mu 2 2 0.30026372423007 l mu 2 3 0.63006743128666 l mu 2 4 1.05862749345385 l mu 3 0 -0.14197577598296 l mu 3 1 0.11883307135121 l mu 3 2 0.31459404188714 l mu 3 3 0.60077030684309 l mu 3 4 0.98035602412703 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5