*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 53 max.ocupied.N 5 total.electron 53.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.30000 log.deri.MaxE 1.30000 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 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1183.4163530425167 n= 2 l= 0 -182.7729334535825 n= 2 l= 1 -164.6064893668714 n= 3 l= 0 -37.2110519067584 n= 3 l= 1 -31.4681806864130 n= 3 l= 2 -22.6206284210570 n= 4 l= 0 -6.5156040294047 n= 4 l= 1 -4.6735375047557 n= 4 l= 2 -1.8803977029473 n= 5 l= 0 -0.6358167682479 n= 5 l= 1 -0.2680779070094 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4271.9434145243513 Ekin = 7307.8487965703644 EHart = 2814.6212312931370 Exc = -136.4897663805222 Eec = -17035.3770706282558 Etot = Ekin + EHart + Exc + Eec Etot = -7049.3968091452762 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.63405152579541 l mu 0 1 0.02663535749055 l mu 0 2 0.43430110795661 l mu 0 3 1.00808064315327 l mu 0 4 1.56911131489214 l mu 1 0 -0.26632240259288 l mu 1 1 0.12803794460607 l mu 1 2 0.57867050298938 l mu 1 3 1.15614354808425 l mu 1 4 1.69615435596463 l mu 2 0 0.06044849266159 l mu 2 1 0.32748576082564 l mu 2 2 0.83166299005686 l mu 2 3 1.54776270882664 l mu 2 4 2.46916929510131 l mu 3 0 0.26664525330955 l mu 3 1 0.64274615118856 l mu 3 2 1.18133307811103 l mu 3 3 1.92268109191057 l mu 3 4 2.86970814578402 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5