*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Dy6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 66 max.ocupied.N 6 total.electron 66.0000 valence.electron 20.0000 <<< 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 3.80000 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 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1962.0991468021534 n= 2 l= 0 -327.0027883571338 n= 2 l= 1 -291.1537219645129 n= 3 l= 0 -72.7020821877112 n= 3 l= 1 -61.7214628097114 n= 3 l= 2 -46.9980081267820 n= 4 l= 0 -14.2752813364247 n= 4 l= 1 -10.6527388346879 n= 4 l= 2 -5.5551884164103 n= 4 l= 3 -0.0199185658901 n= 5 l= 0 -1.7070494207274 n= 5 l= 1 -0.8610205422236 n= 6 l= 0 -0.0357319478331 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7467.7089761016050 Ekin = 13118.1150006320986 EHart = 4756.5084945213230 Exc = -255.8166745304038 Eec = -29759.3640766471908 Etot = Ekin + EHart + Exc + Eec Etot = -12140.5572560241726 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.70576584634914 l mu 0 1 -0.03888393355003 l mu 0 2 0.66070559209950 l mu 0 3 1.74845584898683 l mu 0 4 3.15826930396612 l mu 1 0 -0.85928135602108 l mu 1 1 0.14248282481546 l mu 1 2 0.91482382036199 l mu 1 3 2.06433884984249 l mu 1 4 3.53471571182538 l mu 2 0 0.04238784536273 l mu 2 1 0.52625212330461 l mu 2 2 1.40732446919127 l mu 2 3 2.63180055064660 l mu 2 4 4.16852581230002 l mu 3 0 -0.00515807315957 l mu 3 1 0.49040637377828 l mu 3 2 1.25392810982026 l mu 3 3 2.38425088778030 l mu 3 4 3.90153651844093 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5