*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lu11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 71 max.ocupied.N 6 total.electron 71.0000 valence.electron 25.0000 <<< 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 1.40000 local.origin.ratio 3.70000 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 2.00000 num.of.partition 5000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2309.6908089455155 n= 2 l= 0 -393.6271713549482 n= 2 l= 1 -347.8761416163992 n= 3 l= 0 -89.1809708927265 n= 3 l= 1 -75.4709337513041 n= 3 l= 2 -58.1836063257529 n= 4 l= 0 -17.7024972718792 n= 4 l= 1 -13.1897724042335 n= 4 l= 2 -7.0719238450883 n= 4 l= 3 -0.3339290243635 n= 5 l= 0 -2.2295447569939 n= 5 l= 1 -1.1765273014902 n= 5 l= 2 -0.0706388560696 n= 6 l= 0 -0.1740913915130 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8908.7913665732831 Ekin = 15902.5147201174095 EHart = 5724.7192501693416 Exc = -292.1118144453166 Eec = -35873.0342545711028 Etot = Ekin + EHart + Exc + Eec Etot = -14537.9120987296683 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.22751070342945 l mu 0 1 -0.17568296703991 l mu 0 2 0.05019286023712 l mu 0 3 0.29363254310101 l mu 0 4 0.64974692644132 l mu 1 0 -1.17467293959243 l mu 1 1 -0.04765269265202 l mu 1 2 0.12739221267851 l mu 1 3 0.39714852973354 l mu 1 4 0.77358335229407 l mu 2 0 -0.06993259956446 l mu 2 1 0.08947987458942 l mu 2 2 0.30050837789628 l mu 2 3 0.61472879701168 l mu 2 4 1.02697756487951 l mu 3 0 -0.31379267314919 l mu 3 1 0.13696118853214 l mu 3 2 0.33745774483616 l mu 3 3 0.62656391088898 l mu 3 4 1.00564311356096 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5