*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lu9.0 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 2.398 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 3600 matching.point.ratio 0.71000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2309.6589507690396 n= 2 l= 0 -393.6121114719243 n= 2 l= 1 -347.8628089133606 n= 3 l= 0 -89.1710289760443 n= 3 l= 1 -75.4591280424437 n= 3 l= 2 -58.1748175078981 n= 4 l= 0 -17.6935996193927 n= 4 l= 1 -13.1799240669338 n= 4 l= 2 -7.0625482178144 n= 4 l= 3 -0.3255044612249 n= 5 l= 0 -2.2206312590780 n= 5 l= 1 -1.1675999899424 n= 5 l= 2 -0.0628684150727 n= 6 l= 0 -0.1675701245649 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8908.0581386455178 Ekin = 15902.6564230170679 EHart = 5725.2251895282780 Exc = -292.1173027316689 Eec = -35873.4475909568500 Etot = Ekin + EHart + Exc + Eec Etot = -14537.6832811431723 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.21860732745751 l mu 0 1 -0.16918655978580 l mu 0 2 0.12188768088701 l mu 0 3 0.52111972327227 l mu 0 4 1.08640006097759 l mu 1 0 -1.16577913267469 l mu 1 1 -0.03355188368649 l mu 1 2 0.23742327992108 l mu 1 3 0.67011854140914 l mu 1 4 1.26014900925999 l mu 2 0 -0.06213416512501 l mu 2 1 0.15130749741158 l mu 2 2 0.48723583446891 l mu 2 3 0.97743005695101 l mu 2 4 1.61487453350866 l mu 3 0 -0.31032921692392 l mu 3 1 0.20085817528735 l mu 3 2 0.50744447902955 l mu 3 3 0.94806194039765 l mu 3 4 1.53202058088819 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5