*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I8.5 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 2.351 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 8.50000 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 -1183.4214551027135 n= 2 l= 0 -182.7755688161251 n= 2 l= 1 -164.6089802774876 n= 3 l= 0 -37.2130943004313 n= 3 l= 1 -31.4704642596495 n= 3 l= 2 -22.6225127489330 n= 4 l= 0 -6.5175179024051 n= 4 l= 1 -4.6755492916918 n= 4 l= 2 -1.8823295572214 n= 5 l= 0 -0.6373810459965 n= 5 l= 1 -0.2696273625387 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4272.0565571825528 Ekin = 7307.8253605756445 EHart = 2814.5359516410072 Exc = -136.4879943995978 Eec = -17035.2988351342174 Etot = Ekin + EHart + Exc + Eec Etot = -7049.4255173171632 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.63561132474685 l mu 0 1 0.01096550662702 l mu 0 2 0.36462132274747 l mu 0 3 0.88284188241159 l mu 0 4 1.44910184071865 l mu 1 0 -0.26788068049213 l mu 1 1 0.10132323481743 l mu 1 2 0.49384999386956 l mu 1 3 1.02184415807888 l mu 1 4 1.54219395369281 l mu 2 0 0.05253528748301 l mu 2 1 0.28334158405161 l mu 2 2 0.71955474213561 l mu 2 3 1.34204746693017 l mu 2 4 2.14440614627706 l mu 3 0 0.23699061540626 l mu 3 1 0.57294509226795 l mu 3 2 1.04374846373084 l mu 3 3 1.68895759334853 l mu 3 4 2.51319007967895 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5