*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ta_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< 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 -2429.0444397183828 -2429.0444397183828 n= 2 l= 0 -414.9641547085918 -414.9641547085918 n= 2 l= 1 -351.8205478139589 -397.0732387207903 n= 3 l= 0 -96.6753598863453 -96.6753598863453 n= 3 l= 1 -78.9719038363359 -88.6948909874766 n= 3 l= 2 -62.3756604333510 -64.4354464997909 n= 4 l= 0 -19.3272485107491 -19.3272485107491 n= 4 l= 1 -13.8062009064378 -16.0404576009061 n= 4 l= 2 -7.7359062546569 -8.1426066456520 n= 4 l= 3 -0.9045481935085 -0.9821320112379 n= 5 l= 0 -2.6174587971521 -2.6174587971521 n= 5 l= 1 -1.3488283704018 -1.6612700371585 n= 5 l= 2 -0.1313260541154 -0.1519258954865 n= 6 l= 0 -0.2068866745678 -0.2068866745678 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9501.0028499368582 Ekin = 17325.3289852473936 EHart = 6135.3171833858705 Exc = -226.8618764698887 Eec = -38808.6849637223713 Etot = Ekin + EHart + Exc + Eec Etot = -15574.9006715589967 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 525.6761730804 525.6761730804 L=0, dif of log deris for semi local = 226.0411355684 226.0411355684 L=1, dif of log deris for all electrons = 11033.3107048768 776.2111462295 L=1, dif of log deris for semi local = 11471.4053480439 142.8903832281 L=2, dif of log deris for all electrons = 2.5371847781 79.1085210902 L=2, dif of log deris for semi local = 1.4624669238 18.2065953824 L=3, dif of log deris for all electrons = 7773.7957382280 134528.4164227685 L=3, dif of log deris for semi local = 8371.8370730727 2345.7759334950 *********************************************************** ** Core electron densities for PCC ** ***********************************************************