*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La6.0 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 2.079 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 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5000 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1419.1622427932630 n= 2 l= 0 -225.9969591649054 n= 2 l= 1 -202.9954922870197 n= 3 l= 0 -48.2164455839364 n= 3 l= 1 -40.9027052574551 n= 3 l= 2 -30.0396088014851 n= 4 l= 0 -9.6146954178021 n= 4 l= 1 -7.2349971410777 n= 4 l= 2 -3.7007196610531 n= 5 l= 0 -1.3138008926779 n= 5 l= 1 -0.7202853873462 n= 5 l= 2 -0.0129729863788 n= 6 l= 0 0.0039349495201 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5257.1375558552836 Ekin = 8989.0983857629653 EHart = 3293.0257178768866 Exc = -197.2318831539430 Eec = -20570.6376251055881 Etot = Ekin + EHart + Exc + Eec Etot = -8485.7454046196799 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.31155012582731 l mu 0 1 0.00261251883311 l mu 0 2 0.77295720136382 l mu 0 3 1.93688966629306 l mu 0 4 3.41922351004460 l mu 1 0 -0.71800979396013 l mu 1 1 0.17397991511759 l mu 1 2 1.00951168310923 l mu 1 3 2.21985378517342 l mu 1 4 3.74248616538639 l mu 2 0 -0.01138791333223 l mu 2 1 0.53178229669151 l mu 2 2 1.45741883366337 l mu 2 3 2.70801404848859 l mu 2 4 4.25730520313566 l mu 3 0 -0.02749005087700 l mu 3 1 0.46598422375372 l mu 3 2 1.21426221329969 l mu 3 3 2.33303505475291 l mu 3 4 3.83545401551560 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5