*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.500 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type GR-Pulay scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.20000 scf.Mixing.History 7 scf.Mixing.StartPulay 6 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 1.00000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 5.00000 <<< 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 *************************************************** SCF= 1 Eeigen=-40.5348362043226 (Hartree) NormRD= 0.0032507373429 SCF= 2 Eeigen=-39.5918065250808 (Hartree) NormRD= 0.0796200145814 SCF= 3 Eeigen=-39.5919914177846 (Hartree) NormRD= 0.0794438795885 SCF= 4 Eeigen=-39.6289062742593 (Hartree) NormRD= 0.0481698775759 SCF= 5 Eeigen=-39.6553481836263 (Hartree) NormRD= 0.0292289802631 SCF= 6 Eeigen=-39.6746657833493 (Hartree) NormRD= 0.0177465754662 SCF= 7 Eeigen=-39.6890125371652 (Hartree) NormRD= 0.0107787546756 SCF= 8 Eeigen=-39.7429456835376 (Hartree) NormRD= 0.0107787546756 SCF= 9 Eeigen=-39.7364514421767 (Hartree) NormRD= 0.0000000342903 SCF= 10 Eeigen=-39.7348920457290 (Hartree) NormRD= 0.0000000342903 SCF= 11 Eeigen=-39.7356599182659 (Hartree) NormRD= 0.0000000003642 SCF= 12 Eeigen=-39.7358891898288 (Hartree) NormRD= 0.0000000003642 SCF= 13 Eeigen=-39.7357624293409 (Hartree) NormRD= 0.0000000000499 SCF= 14 Eeigen=-39.7356862528550 (Hartree) NormRD= 0.0000000000499 SCF= 15 Eeigen=-39.7356916200181 (Hartree) NormRD= 0.0000000000382 SCF= 16 Eeigen=-39.7357652471021 (Hartree) NormRD= 0.0000000000382 SCF= 17 Eeigen=-39.7357230610604 (Hartree) NormRD= 0.0000000000003 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -18.2972236690235 -18.2972236690235 n= 2 l= 0 -0.8596251443755 -0.8596251443755 n= 2 l= 1 -0.3548193632785 -0.3561933538527 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -39.7357230610604 Ekin = 72.0866742919857 EHart = 36.2541105044188 Exc = -7.3651255226028 Eec = -175.1903022699495 Etot = Ekin + EHart + Exc + Eec Etot = -74.2146429961477 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0253467350 0.0253467350 L=0, dif of log deris for semi local = 0.0134971610 0.0134971610 L=1, dif of log deris for all electrons = 0.1043683423 0.0782370187 L=1, dif of log deris for semi local = 0.0000003166 0.0000012814 *********************************************************** ** Core electron densities for PCC ** ***********************************************************