*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 14 max.ocupied.N 3 total.electron 14.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.100 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 35 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 4.80000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.02000 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 -65.3717341422814 -65.3717341422814 n= 2 l= 0 -5.1011225062957 -5.1011225062957 n= 2 l= 1 -3.5060052877374 -3.5297741184416 n= 3 l= 0 -0.4003668835082 -0.4003668835082 n= 3 l= 1 -0.1534964656384 -0.1547027998155 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -163.1619845481618 Ekin = 289.1005954910867 EHart = 132.1590275123808 Exc = -19.6123125051245 Eec = -690.6658852395858 Etot = Ekin + EHart + Exc + Eec Etot = -289.0185747412428 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1592.7829642436 1592.7829642436 L=0, dif of log deris for semi local = 7.3484783728 7.3484783728 L=1, dif of log deris for all electrons = 891.4735051241 772.2215510622 L=1, dif of log deris for semi local = 791.4692103575 242.5644270491 L=2, dif of log deris for all electrons = 3.3864184238 3.0394845631 L=2, dif of log deris for semi local = 3.7121785715 3.8466081430 *********************************************************** ** Core electron densities for PCC ** ***********************************************************