*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.000 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 0.80000 local.origin.ratio 4.20000 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 OFF pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 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 -0.2339114049257 -0.2339114049257 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.2339114049257 Ekin = 0.4251885724923 EHart = 0.2830467033220 Exc = -0.2331642881071 Eec = -0.9213772619160 Etot = Ekin + EHart + Exc + Eec Etot = -0.4463062742087 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.9308232026 0.9308232026 L=0, dif of log deris for semi local = 0.0007940808 0.0007940808 L=1, dif of log deris for all electrons = 0.0000000003 0.0000000033 L=1, dif of log deris for semi local = 0.0000000026 0.0000000026