*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ta7.0 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 2.197 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 7.00000 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 -2458.6251796469078 n= 2 l= 0 -422.8931351478271 n= 2 l= 1 -372.4985454409100 n= 3 l= 0 -96.8323311637944 n= 3 l= 1 -81.8371645877598 n= 3 l= 2 -63.4472007620800 n= 4 l= 0 -19.6615897168826 n= 4 l= 1 -14.7225425710368 n= 4 l= 2 -8.1496044949484 n= 4 l= 3 -0.8560586987551 n= 5 l= 0 -2.6338900392426 n= 5 l= 1 -1.4322710482310 n= 5 l= 2 -0.1144854873803 n= 6 l= 0 -0.1787444651837 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9552.8892130622953 Ekin = 17126.9883994840675 EHart = 6119.8255909134659 Exc = -306.7403068394615 Eec = -38512.3764200302176 Etot = Ekin + EHart + Exc + Eec Etot = -15572.3027364721456 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.63231215106703 l mu 0 1 -0.18360531058203 l mu 0 2 0.28662965157837 l mu 0 3 0.99760307224381 l mu 0 4 1.97683263042198 l mu 1 0 -1.43046402782598 l mu 1 1 -0.00222791763634 l mu 1 2 0.47200336018507 l mu 1 3 1.22733295696008 l mu 1 4 2.23386691605764 l mu 2 0 -0.11328150418519 l mu 2 1 0.27034635702976 l mu 2 2 0.85594990476756 l mu 2 3 1.70129795511864 l mu 2 4 2.79259048553720 l mu 3 0 -0.83256862011497 l mu 3 1 0.34175936925188 l mu 3 2 0.84995297801800 l mu 3 3 1.60312306924126 l mu 3 4 2.62584461240072 l mu 4 0 0.56972692064103 l mu 4 1 1.21307681689584 l mu 4 2 2.04572181846306 l mu 4 3 3.07883691571198 l mu 4 4 4.32807508703589 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5