*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Yb6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 70 max.ocupied.N 6 total.electron 70.0000 valence.electron 24.0000 <<< 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 3.70000 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 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 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2237.1264581244923 n= 2 l= 0 -379.3939015705239 n= 2 l= 1 -335.8185137917661 n= 3 l= 0 -85.4366245915493 n= 3 l= 1 -72.3165881680151 n= 3 l= 2 -55.5779426878380 n= 4 l= 0 -16.7026646604412 n= 4 l= 1 -12.3826684760578 n= 4 l= 2 -6.4847026031543 n= 4 l= 3 -0.0225923845582 n= 5 l= 0 -1.9327282863042 n= 5 l= 1 -0.9473123816485 n= 6 l= 0 -0.0557704215104 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8591.0295385083064 Ekin = 15315.5666725770079 EHart = 5538.0707181677963 Exc = -284.9707567283149 Eec = -34604.5407317838690 Etot = Ekin + EHart + Exc + Eec Etot = -14035.8740977673806 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.93175795623524 l mu 0 1 -0.06234939223771 l mu 0 2 0.60732963859776 l mu 0 3 1.65235551609892 l mu 0 4 3.00774635753257 l mu 1 0 -0.94540672534159 l mu 1 1 0.12879630520508 l mu 1 2 0.87860921646704 l mu 1 3 2.00988888270736 l mu 1 4 3.47066218978422 l mu 2 0 0.05837241634708 l mu 2 1 0.52444383942290 l mu 2 2 1.38844717953752 l mu 2 3 2.60098928270383 l mu 2 4 4.13465060894164 l mu 3 0 -0.00542893640585 l mu 3 1 0.49780574838786 l mu 3 2 1.26770479994795 l mu 3 3 2.40539972282853 l mu 3 4 3.93220482107452 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5