*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.500 grid.num 8000 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 0.20000 scf.Mixing.History 7 scf.Mixing.StartPulay 6 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 OFF pcc.ratio 0.01000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 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 -18.7893578458604 -18.7893578458604 n= 2 l= 0 -0.8743799891822 -0.8743799891822 n= 2 l= 1 -0.3377909113461 -0.3391446401687 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.6813467731147 Ekin = 74.2190454873702 EHart = 36.3772402398241 Exc = -7.7756203783444 Eec = -177.4063230044551 Etot = Ekin + EHart + Exc + Eec Etot = -74.5856576556052 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.6621775011 0.6621775011 L=0, dif of log deris for semi local = 0.2528731987 0.2528731987 L=1, dif of log deris for all electrons = 34.8127313500 18.1613636238 L=1, dif of log deris for semi local = 52.7941409147 39.7101149278