*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Li_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 3 max.ocupied.N 2 total.electron 3.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.800 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.30000 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 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 2.00000 local.origin.ratio 1.00000 log.deri.RadF.calc ON log.deri.MinE -1.80000 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 0.08000 pcc.ratio.origin 13.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 7.00000 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 -1.9222890104453 -1.9222890104453 n= 2 l= 0 -0.1238415528839 -0.1238415528839 n= 2 l= 1 -0.0580867626731 -0.0580923095012 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.9355435653761 Ekin = 7.2009306543428 EHart = 3.9433366815112 Exc = -1.7847316055210 Eec = -16.8112276254157 Etot = Ekin + EHart + Exc + Eec Etot = -7.4516918950826 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 19.6193525347 19.6193525347 L=0, dif of log deris for semi local = 28.0817669606 28.0817669606 L=1, dif of log deris for all electrons = 191.6221365735 187.3427884048 L=1, dif of log deris for semi local = 152.0898769425 160.1238084372 *********************************************************** ** Core electron densities for PCC ** ***********************************************************