*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.565 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< 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 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1469.8419892824663 n= 2 l= 0 -235.7118424956335 n= 2 l= 1 -212.1664405447611 n= 3 l= 0 -50.7424664735344 n= 3 l= 1 -43.2086597333023 n= 3 l= 2 -31.9636507779301 n= 4 l= 0 -10.2394716246362 n= 4 l= 1 -7.7652877780178 n= 4 l= 2 -4.0684498997422 n= 4 l= 3 -0.1927104261922 n= 5 l= 0 -1.4832005730837 n= 5 l= 1 -0.8594190669609 n= 5 l= 2 -0.1162728616684 n= 6 l= 0 -0.1394946181499 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5480.9457629378421 Ekin = 9347.6531012070700 EHart = 3425.6166368717741 Exc = -202.8920012187808 Eec = -21410.6599225808422 Etot = Ekin + EHart + Exc + Eec Etot = -8840.2821857207782 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.48121313339109 l mu 0 1 -0.14028472816617 l mu 0 2 0.06948870278178 l mu 0 3 0.33671399573810 l mu 0 4 0.71675345153884 l mu 1 0 -0.85651673371698 l mu 1 1 -0.04509770134914 l mu 1 2 0.14225639847338 l mu 1 3 0.43203346840300 l mu 1 4 0.82989728011901 l mu 2 0 -0.11507250240019 l mu 2 1 0.07703494048323 l mu 2 2 0.29839663130471 l mu 2 3 0.62577647233905 l mu 2 4 1.05115724151532 l mu 3 0 -0.18407021165329 l mu 3 1 0.12027508661831 l mu 3 2 0.31566005018153 l mu 3 3 0.60123866913230 l mu 3 4 0.97953248662724 l mu 4 0 0.21470099593334 l mu 4 1 0.46416250094821 l mu 4 2 0.79424036887802 l mu 4 3 1.20193386238601 l mu 4 4 1.69059711220575 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5