*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I9.0 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 2.398 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 9.00000 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 -1183.4255224039516 n= 2 l= 0 -182.7773238353277 n= 2 l= 1 -164.6105884039793 n= 3 l= 0 -37.2142930731580 n= 3 l= 1 -31.4718977520334 n= 3 l= 2 -22.6235807260525 n= 4 l= 0 -6.5185879117957 n= 4 l= 1 -4.6767149704890 n= 4 l= 2 -1.8834264930920 n= 5 l= 0 -0.6382713723666 n= 5 l= 1 -0.2705058536063 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4272.1258054116861 Ekin = 7307.8079303521590 EHart = 2814.4939751849042 Exc = -136.4864917233038 Eec = -17035.2667755313196 Etot = Ekin + EHart + Exc + Eec Etot = -7049.4513617175598 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.63650267578472 l mu 0 1 -0.00052767792063 l mu 0 2 0.30762736941156 l mu 0 3 0.76431713325840 l mu 0 4 1.27972729090116 l mu 1 0 -0.26876552984058 l mu 1 1 0.08119346449900 l mu 1 2 0.42495962465821 l mu 1 3 0.90243850316819 l mu 1 4 1.40839075423975 l mu 2 0 0.04633936609159 l mu 2 1 0.24818946502421 l mu 2 2 0.62865717670428 l mu 2 3 1.17461919356693 l mu 2 4 1.87925377711927 l mu 3 0 0.21250292231277 l mu 3 1 0.51457062390515 l mu 3 2 0.93066968457338 l mu 3 3 1.49716011652602 l mu 3 4 2.22071052191136 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5