*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ta_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS 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 3.800 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 3 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 14.00000 num.of.partition 2400 matching.point.ratio 0.65000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2454.0142422222234 -2454.0142422222234 n= 2 l= 0 -421.5354132006489 -421.5354132006489 n= 2 l= 1 -358.1635094823610 -404.6274216494523 n= 3 l= 0 -96.4657911673067 -96.4657911673067 n= 3 l= 1 -78.7138310642787 -88.7261230507679 n= 3 l= 2 -62.2587216715987 -64.4351317028823 n= 4 l= 0 -19.5850202931372 -19.5850202931372 n= 4 l= 1 -14.0259092585290 -16.3420942069105 n= 4 l= 2 -7.9429406137815 -8.3678760314218 n= 4 l= 3 -0.8136643649919 -0.8851167565052 n= 5 l= 0 -2.6408075229211 -2.6408075229211 n= 5 l= 1 -1.3595837964849 -1.6834336097050 n= 5 l= 2 -0.1299035724734 -0.1513257187893 n= 6 l= 0 -0.2044407714354 -0.2044407714354 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9607.1538105966083 Ekin = 17544.1086956239633 EHart = 6151.8351588063724 Exc = -309.7512195280427 Eec = -39043.7671573976404 Etot = Ekin + EHart + Exc + Eec Etot = -15657.5745224953480 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 700.1991618693 700.1991618693 L=0, dif of log deris for semi local = 108.3296081625 108.3296081625 L=1, dif of log deris for all electrons = 47896.4902343878 666.0267359189 L=1, dif of log deris for semi local = 19768.3566190428 1353.2048955177 L=2, dif of log deris for all electrons = 3.7609802563 13.5052928952 L=2, dif of log deris for semi local = 2.0302524362 3.6148521876 L=3, dif of log deris for all electrons = 3523.4783520085 10963.4300184326 L=3, dif of log deris for semi local = 3241.0915033667 10061.5212174493 *********************************************************** ** Core electron densities for PCC ** ***********************************************************