*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pm6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 61 max.ocupied.N 6 total.electron 61.0000 valence.electron 15.0000 <<< 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 1.50000 local.origin.ratio 4.00000 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 -1647.8632645207008 n= 2 l= 0 -268.0826136457700 n= 2 l= 1 -240.0469554262813 n= 3 l= 0 -58.3611616955665 n= 3 l= 1 -49.5880449839180 n= 3 l= 2 -37.1132529415060 n= 4 l= 0 -11.4959998434663 n= 4 l= 1 -8.6136652410764 n= 4 l= 2 -4.4236232458102 n= 4 l= 3 0.0254348047407 n= 5 l= 0 -1.4385801020793 n= 5 l= 1 -0.7485602126286 n= 6 l= 0 -0.0064856871603 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6183.7211540223707 Ekin = 10693.3588163578697 EHart = 3898.7853119059150 Exc = -222.1844925078229 Eec = -24379.8560090413448 Etot = Ekin + EHart + Exc + Eec Etot = -10009.8963732853827 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.43678263449899 l mu 0 1 -0.00756115555069 l mu 0 2 0.73327501103317 l mu 0 3 1.87199080757601 l mu 0 4 3.34357291567311 l mu 1 0 -0.74660193109512 l mu 1 1 0.16640781084195 l mu 1 2 0.97625927434737 l mu 1 3 2.16416242867264 l mu 1 4 3.67322345543724 l mu 2 0 0.02702733556334 l mu 2 1 0.53823147703867 l mu 2 2 1.44684181710922 l mu 2 3 2.69716256756733 l mu 2 4 4.26062624021991 l mu 3 0 0.03609943420798 l mu 3 1 0.48463659537767 l mu 3 2 1.24305683091589 l mu 3 3 2.36686237901418 l mu 3 4 3.87472778627047 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5