*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< 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 -66.1272636870255 -66.1272636870255 n= 2 l= 0 -5.8219358428479 -5.8219358428479 n= 2 l= 1 -4.2275091389622 -4.2514102691744 n= 3 l= 0 -0.9819240039372 -0.9819240039372 n= 3 l= 1 -0.6913201982668 -0.6932445432565 n= 3 l= 2 -0.3379769118319 -0.3380268017833 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -171.1976567058504 Ekin = 288.1394306995234 EHart = 123.0486691037821 Exc = -19.1201243430391 Eec = -680.1621063066231 Etot = Ekin + EHart + Exc + Eec Etot = -288.0941308463566 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.4440687301 1.4440687301 L=0, dif of log deris for semi local = 10.1261366243 10.1261366243 L=1, dif of log deris for all electrons = 17.9650802657 29.2615413642 L=1, dif of log deris for semi local = 3.1248292417 1.5335119380 L=2, dif of log deris for all electrons = 0.3672803354 0.5278180142 L=2, dif of log deris for semi local = 0.6520487173 0.6819933750 *********************************************************** ** Core electron densities for PCC ** ***********************************************************