*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.500 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 9 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 1.40000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 16.00000 num.of.partition 2400 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -9.7819103148097 -9.7819103148097 n= 2 l= 0 -0.5052525991359 -0.5052525991359 n= 2 l= 1 -0.2135572885677 -0.2138911976083 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.0017743140672 Ekin = 36.2701010873721 EHart = 17.5617257455986 Exc = -4.6974115198598 Eec = -86.6003651993572 Etot = Ekin + EHart + Exc + Eec Etot = -37.4659498862462 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 556.2304088796 556.2304088796 L=0, dif of log deris for semi local = 435.1292535423 435.1292535423 L=1, dif of log deris for all electrons = 49.1276514448 25.4154426251 L=1, dif of log deris for semi local = 61.2047539103 45.0790602956 L=2, dif of log deris for all electrons = 0.0011071332 0.0011122919 L=2, dif of log deris for semi local = 0.0010961540 0.0010966160 *********************************************************** ** Core electron densities for PCC ** ***********************************************************