*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr_GGA 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 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 4 Blochl.projector.num 3 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.30000 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 -210.5096673253273 -210.5096673253273 n= 2 l= 0 -24.3872004103481 -24.3872004103481 n= 2 l= 1 -20.5359418423398 -20.8395709156199 n= 3 l= 0 -2.7112583825801 -2.7112583825801 n= 3 l= 1 -1.6789813440594 -1.7149805244222 n= 3 l= 2 -0.1437193249561 -0.1466900029279 n= 4 l= 0 -0.1755345340430 -0.1755345340430 n= 4 l= 1 -0.0613802770110 -0.0623598751491 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -610.3694017406066 Ekin = 1042.8338522571946 EHart = 442.9425366318929 Exc = -40.4572627928586 Eec = -2488.3748302143285 Etot = Ekin + EHart + Exc + Eec Etot = -1043.0557041180996 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.9518520595 0.9518520595 L=0, dif of log deris for semi local = 56.3491888999 56.3491888999 L=1, dif of log deris for all electrons = 0.0040122332 0.0208324557 L=1, dif of log deris for semi local = 0.0030599374 0.0029550726 L=2, dif of log deris for all electrons = 2.0481953418 3.7103597099 L=2, dif of log deris for semi local = 0.0900620416 0.0551495281 *********************************************************** ** Core electron densities for PCC ** ***********************************************************