*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Te5.5 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 2.015 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 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 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 -1159.0147624981314 n= 2 l= 0 -177.7952541997484 n= 2 l= 1 -159.8898252675518 n= 3 l= 0 -35.2910142853327 n= 3 l= 1 -29.5007832515037 n= 3 l= 2 -20.4859228426884 n= 4 l= 0 -5.9330684431765 n= 4 l= 1 -4.1356360425713 n= 4 l= 2 -1.4608270086771 n= 5 l= 0 -0.5034858354173 n= 5 l= 1 -0.1619424836574 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4138.3479063416589 Ekin = 7121.9263852683234 EHart = 2706.6839084459880 Exc = -170.2798270855049 Eec = -16447.8003370417500 Etot = Ekin + EHart + Exc + Eec Etot = -6789.4698704129432 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.50242176076348 l mu 0 1 0.34056689364562 l mu 0 2 1.42174919007466 l mu 0 3 2.86894218656992 l mu 0 4 4.53553773280292 l mu 1 0 -0.16028881084433 l mu 1 1 0.56731629180827 l mu 1 2 1.68691148261778 l mu 1 3 3.12343381929762 l mu 1 4 4.83472206202770 l mu 2 0 -1.45476446270956 l mu 2 1 0.26209018128972 l mu 2 2 1.04476818081372 l mu 2 3 2.29647502289905 l mu 2 4 3.96959658028190 l mu 3 0 0.52812482137548 l mu 3 1 1.07856824996981 l mu 3 2 1.93429233614342 l mu 3 3 3.25661212363942 l mu 3 4 5.02921739258486 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5