*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Xe6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 54 max.ocupied.N 5 total.electron 54.0000 valence.electron 18.0000 <<< 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 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 5.00000 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 -1259.3575221010869 n= 2 l= 0 -196.1186465182856 n= 2 l= 1 -176.3212057551431 n= 3 l= 0 -40.0651477604631 n= 3 l= 1 -33.7023982381960 n= 3 l= 2 -23.9716267810896 n= 4 l= 0 -7.1895329171896 n= 4 l= 1 -5.1723091718617 n= 4 l= 2 -2.1616382061687 n= 5 l= 0 -0.7080312056494 n= 5 l= 1 -0.2881427468285 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4561.1147463501075 Ekin = 7835.1021185475420 EHart = 2939.5252248813772 Exc = -181.0187766191599 Eec = -18035.1596612889989 Etot = Ekin + EHart + Exc + Eec Etot = -7441.5510944792395 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.70706156956288 l mu 0 1 0.17600197572215 l mu 0 2 1.01002958787771 l mu 0 3 2.19361770839980 l mu 0 4 3.61710620874224 l mu 1 0 -0.28660838976999 l mu 1 1 0.35932094390265 l mu 1 2 1.25813954730684 l mu 1 3 2.49798527310110 l mu 1 4 4.01438073030922 l mu 2 0 -2.15438944812230 l mu 2 1 0.17976769458869 l mu 2 2 0.76472871916723 l mu 2 3 1.75408208476252 l mu 2 4 3.10555536333198 l mu 3 0 0.43910019114665 l mu 3 1 0.80899989315583 l mu 3 2 1.49870061833949 l mu 3 3 2.58453802598785 l mu 3 4 4.03417806585191 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5