*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 9 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.50000 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 0.10000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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 -210.4994826957329 -210.4994826957329 n= 2 l= 0 -24.3657945928908 -24.3657945928908 n= 2 l= 1 -20.5135368505201 -20.8171853932488 n= 3 l= 0 -2.6853062382407 -2.6853062382407 n= 3 l= 1 -1.6533374413569 -1.6893912529214 n= 3 l= 2 -0.1177615221346 -0.1207048528580 n= 4 l= 0 -0.1569723034302 -0.1569723034302 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -609.8746581087823 Ekin = 1042.8321134422470 EHart = 443.5940443575064 Exc = -40.4781798404434 Eec = -2489.1558129464629 Etot = Ekin + EHart + Exc + Eec Etot = -1043.2078349871529 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 776.0403278811 776.0403278811 L=0, dif of log deris for semi local = 906.0692561438 906.0692561438 L=1, dif of log deris for all electrons = 218.8765161260 181.5445935606 L=1, dif of log deris for semi local = 1.4591215613 1.7358487643 L=2, dif of log deris for all electrons = 4.6236972356 7.3144635466 L=2, dif of log deris for semi local = 0.3296460341 0.1538105858 L=3, dif of log deris for all electrons = 0.0000390682 0.0000382082 L=3, dif of log deris for semi local = 0.0000411637 0.0000411106 *********************************************************** ** Core electron densities for PCC ** ***********************************************************