*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.700 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 0.95000 local.origin.ratio 3.80000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.14000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -13.7133627069295 -13.7133627069295 n= 2 l= 0 -0.6736391768382 -0.6736391768382 n= 2 l= 1 -0.2818117030781 -0.2825345939033 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -29.6205232130075 Ekin = 52.2841469075709 EHart = 25.7170990475815 Exc = -5.9461426627923 Eec = -125.9875737510109 Etot = Ekin + EHart + Exc + Eec Etot = -53.9324704586508 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 90.3334522347 90.3334522347 L=0, dif of log deris for semi local = 3.2995791705 3.2995791705 L=1, dif of log deris for all electrons = 0.3255675647 1.6484831963 L=1, dif of log deris for semi local = 0.5438667383 0.4741654116 L=2, dif of log deris for all electrons = 0.0000218261 0.0000228805 L=2, dif of log deris for semi local = 0.0000201061 0.0000201260 *********************************************************** ** Core electron densities for PCC ** ***********************************************************