*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 14 max.ocupied.N 3 total.electron 12.3000 valence.electron 2.3000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 30 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -4.00000 log.deri.MaxE 2.00000 log.deri.num 60 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 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 -64.1284876526191 -64.1284876526191 n= 2 l= 0 -5.7220769753210 -5.7220769753210 n= 2 l= 1 -4.2826436193094 -4.3065111976612 n= 3 l= 0 -0.9814000916672 -0.9814000916672 n= 3 l= 1 -0.7042488037758 -0.7061581943216 n= 3 l= 2 -0.3489795717911 -0.3490280117216 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -167.3427574128203 Ekin = 282.4558974385383 EHart = 122.9872056689700 Exc = -16.9240565797797 Eec = -674.4250271128255 Etot = Ekin + EHart + Exc + Eec Etot = -285.9059805850969 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.4721661499 1.4721661499 L=0, dif of log deris for semi local = 14.6322076627 14.6322076627 L=1, dif of log deris for all electrons = 3.4598982982 4.9322942520 L=1, dif of log deris for semi local = 0.8698247356 0.7402411054 L=2, dif of log deris for all electrons = 23.2066239163 28.6819875853 L=2, dif of log deris for semi local = 29.2383148853 31.9848982753 *********************************************************** ** Core electron densities for PCC ** ***********************************************************