*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Li9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 3 max.ocupied.N 2 total.electron 3.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.398 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.30000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 2.00000 local.origin.ratio 1.00000 log.deri.RadF.calc ON log.deri.MinE -1.80000 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 0.08000 pcc.ratio.origin 13.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -3.8093913195534 (Hartree) NormRD= 0.0159361595816 SCF= 2 Eeigen= -3.8913791111379 (Hartree) NormRD= 0.0157853825383 SCF= 3 Eeigen= -3.9037109299825 (Hartree) NormRD= 0.0126025561226 SCF= 4 Eeigen= -3.9566911867742 (Hartree) NormRD= 0.0054324968158 SCF= 5 Eeigen= -3.8193118396030 (Hartree) NormRD= 0.0002299906449 SCF= 6 Eeigen= -3.8192579703747 (Hartree) NormRD= 0.0000090186424 SCF= 7 Eeigen= -3.8215645832732 (Hartree) NormRD= 0.0000004132315 SCF= 8 Eeigen= -3.8224554394342 (Hartree) NormRD= 0.0000000190493 SCF= 9 Eeigen= -3.8227152176122 (Hartree) NormRD= 0.0000000009211 SCF= 10 Eeigen= -3.8227824817580 (Hartree) NormRD= 0.0000000000457 SCF= 11 Eeigen= -3.8227981762070 (Hartree) NormRD= 0.0000000000035 SCF= 12 Eeigen= -3.8227984052199 (Hartree) NormRD= 0.0000000000033 SCF= 13 Eeigen= -3.8227984119754 (Hartree) NormRD= 0.0000000000033 SCF= 14 Eeigen= -3.8227984187244 (Hartree) NormRD= 0.0000000000033 SCF= 15 Eeigen= -3.8227984254669 (Hartree) NormRD= 0.0000000000033 SCF= 16 Eeigen= -3.8227984322030 (Hartree) NormRD= 0.0000000000033 SCF= 17 Eeigen= -3.8227984389327 (Hartree) NormRD= 0.0000000000033 SCF= 18 Eeigen= -3.8227984456559 (Hartree) NormRD= 0.0000000000033 SCF= 19 Eeigen= -3.8227984523727 (Hartree) NormRD= 0.0000000000033 SCF= 20 Eeigen= -3.8227984590831 (Hartree) NormRD= 0.0000000000033 SCF= 21 Eeigen= -3.8227984657871 (Hartree) NormRD= 0.0000000000033 SCF= 22 Eeigen= -3.8227984724847 (Hartree) NormRD= 0.0000000000032 SCF= 23 Eeigen= -3.8227984791758 (Hartree) NormRD= 0.0000000000032 SCF= 24 Eeigen= -3.8227984858606 (Hartree) NormRD= 0.0000000000032 SCF= 25 Eeigen= -3.8227984925390 (Hartree) NormRD= 0.0000000000032 SCF= 26 Eeigen= -3.8227984992110 (Hartree) NormRD= 0.0000000000032 SCF= 27 Eeigen= -3.8227985058766 (Hartree) NormRD= 0.0000000000032 SCF= 28 Eeigen= -3.8227985125359 (Hartree) NormRD= 0.0000000000032 SCF= 29 Eeigen= -3.8227985191887 (Hartree) NormRD= 0.0000000000032 SCF= 30 Eeigen= -3.8227985258352 (Hartree) NormRD= 0.0000000000032 SCF= 31 Eeigen= -3.8227985324754 (Hartree) NormRD= 0.0000000000032 SCF= 32 Eeigen= -3.8227985391092 (Hartree) NormRD= 0.0000000000032 SCF= 33 Eeigen= -3.8227985457367 (Hartree) NormRD= 0.0000000000032 SCF= 34 Eeigen= -3.8227985523579 (Hartree) NormRD= 0.0000000000032 SCF= 35 Eeigen= -3.8227985589727 (Hartree) NormRD= 0.0000000000032 SCF= 36 Eeigen= -3.8227985655812 (Hartree) NormRD= 0.0000000000032 SCF= 37 Eeigen= -3.8227985721834 (Hartree) NormRD= 0.0000000000032 SCF= 38 Eeigen= -3.8227985787793 (Hartree) NormRD= 0.0000000000031 SCF= 39 Eeigen= -3.8227985853688 (Hartree) NormRD= 0.0000000000031 SCF= 40 Eeigen= -3.8227985919521 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1.8795708231265 n= 2 l= 0 -0.0996692367209 n= 2 l= 1 -0.0276446546773 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.8227985919521 Ekin = 7.2400787176748 EHart = 3.9948751901825 Exc = -1.6509223878298 Eec = -16.8840577963669 Etot = Ekin + EHart + Exc + Eec Etot = -7.3000262763393 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.09938023212475 l mu 0 1 0.13298822399599 l mu 0 2 0.48663255157314 l mu 0 3 0.96770063133136 l mu 0 4 1.55417950811908 l mu 1 0 -0.02721225322285 l mu 1 1 0.17663007404189 l mu 1 2 0.50750494129215 l mu 1 3 0.97129609461695 l mu 1 4 1.56877086256994 l mu 2 0 0.10862579709209 l mu 2 1 0.39092591252618 l mu 2 2 0.81476619390712 l mu 2 3 1.37747282568112 l mu 2 4 2.07507510806352 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5