*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ta8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 73 max.ocupied.N 6 total.electron 73.0000 valence.electron 27.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 12000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.20000 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 4 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 5500 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2458.6580795625559 n= 2 l= 0 -422.9156708020879 n= 2 l= 1 -372.5199800052923 n= 3 l= 0 -96.8515617224457 n= 3 l= 1 -81.8575437375216 n= 3 l= 2 -63.4657223148659 n= 4 l= 0 -19.6801417040524 n= 4 l= 1 -14.7416900577359 n= 4 l= 2 -8.1684552467569 n= 4 l= 3 -0.8742295808490 n= 5 l= 0 -2.6521129869622 n= 5 l= 1 -1.4502067421236 n= 5 l= 2 -0.1302461652141 n= 6 l= 0 -0.1944809332330 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9554.2923469224697 Ekin = 17126.8126742478307 EHart = 6118.5715854923901 Exc = -306.7201563418158 Eec = -38511.1219582003760 Etot = Ekin + EHart + Exc + Eec Etot = -15572.4578548019708 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.65051747386347 l mu 0 1 -0.19915961144025 l mu 0 2 0.16956796372941 l mu 0 3 0.68319743002396 l mu 0 4 1.40611271024242 l mu 1 0 -1.44837777408645 l mu 1 1 -0.03125587349610 l mu 1 2 0.31286412618290 l mu 1 3 0.86579004877193 l mu 1 4 1.61624135798649 l mu 2 0 -0.12906609819688 l mu 2 1 0.18531986727279 l mu 2 2 0.61345066454784 l mu 2 3 1.24024826907190 l mu 2 4 2.05549306366500 l mu 3 0 -0.85049286862276 l mu 3 1 0.26150932292218 l mu 3 2 0.64354090795495 l mu 3 3 1.20155222750791 l mu 3 4 1.95458096503012 l mu 4 0 0.43618586423454 l mu 4 1 0.92802226497619 l mu 4 2 1.56786386273599 l mu 4 3 2.35775296786994 l mu 4 4 3.30561592599509 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5