*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Te5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 52 max.ocupied.N 5 total.electron 52.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 1.946 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 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 5000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1158.9595541561412 n= 2 l= 0 -177.7453476152879 n= 2 l= 1 -159.8400011624407 n= 3 l= 0 -35.2426710924799 n= 3 l= 1 -29.4520802615228 n= 3 l= 2 -20.4377956421715 n= 4 l= 0 -5.8864721608486 n= 4 l= 1 -4.0891543253438 n= 4 l= 2 -1.4155680589228 n= 5 l= 0 -0.4674206177048 n= 5 l= 1 -0.1183639023596 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4135.8974384011490 Ekin = 7122.3563391890239 EHart = 2709.0341370508290 Exc = -170.3433783056548 Eec = -16450.3978904826326 Etot = Ekin + EHart + Exc + Eec Etot = -6789.3507925484346 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.46633106600689 l mu 0 1 0.51173568109737 l mu 0 2 1.86436648570092 l mu 0 3 3.58878634296176 l mu 0 4 5.52295688127333 l mu 1 0 -0.11648401285661 l mu 1 1 0.78230462404185 l mu 1 2 2.15853197846972 l mu 1 3 3.86879993142667 l mu 1 4 5.94985751181064 l mu 2 0 -1.40955637633050 l mu 2 1 0.34964044463314 l mu 2 2 1.34471100975120 l mu 2 3 2.90633709394317 l mu 2 4 4.97658515617601 l mu 3 0 0.62813081846767 l mu 3 1 1.27052138097519 l mu 3 2 2.34835473113325 l mu 3 3 4.00816155919730 l mu 3 4 6.21946293399624 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5