*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ta11.0 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 2.565 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 11.00000 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 -2458.7056136322717 n= 2 l= 0 -422.9376552372753 n= 2 l= 1 -372.5392071617058 n= 3 l= 0 -96.8656058451641 n= 3 l= 1 -81.8744451370122 n= 3 l= 2 -63.4779685328842 n= 4 l= 0 -19.6924766643672 n= 4 l= 1 -14.7554949512145 n= 4 l= 2 -8.1815145968021 n= 4 l= 3 -0.8857344319832 n= 5 l= 0 -2.6642408555054 n= 5 l= 1 -1.4624523366052 n= 5 l= 2 -0.1408716873422 n= 6 l= 0 -0.2041981430732 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9555.3469066811940 Ekin = 17126.5775209743369 EHart = 6117.8697432936851 Exc = -306.7117168823852 Eec = -38510.5484849101413 Etot = Ekin + EHart + Exc + Eec Etot = -15572.8129375245044 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.66260419817339 l mu 0 1 -0.20875874855581 l mu 0 2 0.04430494432054 l mu 0 3 0.27759978518174 l mu 0 4 0.62507097236903 l mu 1 0 -1.46057459432055 l mu 1 1 -0.05391746154882 l mu 1 2 0.11971355599321 l mu 1 3 0.38050880285649 l mu 1 4 0.74866649061641 l mu 2 0 -0.13968080141692 l mu 2 1 0.08396214295074 l mu 2 2 0.28578599641488 l mu 2 3 0.59386924876192 l mu 2 4 1.00076485990300 l mu 3 0 -0.86139304395116 l mu 3 1 0.14629884441681 l mu 3 2 0.34350451157839 l mu 3 3 0.62693110111511 l mu 3 4 1.00067514447048 l mu 4 0 0.23807341503467 l mu 4 1 0.49568698943566 l mu 4 2 0.83611801110929 l mu 4 3 1.25723983986658 l mu 4 4 1.75844750664623 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5