*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Er6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 68 max.ocupied.N 6 total.electron 68.0000 valence.electron 22.0000 <<< 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 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2096.9140293766795 n= 2 l= 0 -352.5891240796661 n= 2 l= 1 -313.0581610185732 n= 3 l= 0 -78.9198673957274 n= 3 l= 1 -66.9154964174224 n= 3 l= 2 -51.2104694915269 n= 4 l= 0 -15.4624802236052 n= 4 l= 1 -11.5042131823016 n= 4 l= 2 -6.0154685538124 n= 4 l= 3 -0.0241256827990 n= 5 l= 0 -1.8178893359996 n= 5 l= 1 -0.9041144411096 n= 6 l= 0 -0.0459802820366 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8018.3395403908507 Ekin = 14186.7983651273717 EHart = 5136.3969653903850 Exc = -270.1408505075631 Eec = -32119.4220351955919 Etot = Ekin + EHart + Exc + Eec Etot = -13066.3675551853976 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.81677322884778 l mu 0 1 -0.05062377404942 l mu 0 2 0.63370834822425 l mu 0 3 1.70012290999216 l mu 0 4 3.08245719824607 l mu 1 0 -0.90214771229776 l mu 1 1 0.13556133623333 l mu 1 2 0.89764248844424 l mu 1 3 2.04218581084979 l mu 1 4 3.51710577987164 l mu 2 0 0.05021241906175 l mu 2 1 0.52473065872564 l mu 2 2 1.39641074967671 l mu 2 3 2.61214611317989 l mu 2 4 4.13982036140909 l mu 3 0 -0.00799528859622 l mu 3 1 0.49402286969813 l mu 3 2 1.26063166893628 l mu 3 3 2.39450161024244 l mu 3 4 3.91641204689314 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5