*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Li_GGA 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 6500 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 2 local.type Polynomial local.part.vps 2 local.cutoff 2.10000 local.origin.ratio 9.00000 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 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 -1.9227428538489 -1.9227428538489 n= 2 l= 0 -0.1238846818127 -0.1238846818127 n= 2 l= 1 -0.0580838521976 -0.0580893998842 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3.9364713616247 Ekin = 7.2008054624284 EHart = 3.9438869495468 Exc = -1.7849340241609 Eec = -16.8128943617009 Etot = Ekin + EHart + Exc + Eec Etot = -7.4531359738866 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 159.1456937970 159.1456937970 L=0, dif of log deris for semi local = 0.6537051649 0.6537051649 L=1, dif of log deris for all electrons = 0.7352698531 0.7216050639 L=1, dif of log deris for semi local = 0.7377902121 0.7345993784 *********************************************************** ** Core electron densities for PCC ** ***********************************************************