*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 28 max.ocupied.N 4 total.electron 28.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 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 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 1.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 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 -294.5771302542345 -294.5771302542345 n= 2 l= 0 -35.9287752254440 -35.9287752254440 n= 2 l= 1 -30.7306297432663 -31.3381300171691 n= 3 l= 0 -4.0720620922823 -4.0720620922823 n= 3 l= 1 -2.6204476177069 -2.6981699800879 n= 3 l= 2 -0.4117140626329 -0.4209531873766 n= 4 l= 0 -0.2616092871030 -0.2616092871030 n= 4 l= 1 -0.0875497526685 -0.0898670734358 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -874.9990539188059 Ekin = 1513.3037702769370 EHart = 648.0235023473280 Exc = -51.6070190110684 Eec = -3619.5527492389224 Etot = Ekin + EHart + Exc + Eec Etot = -1509.8324956257259 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 9.7842072484 9.7842072484 L=0, dif of log deris for semi local = 0.5825866670 0.5825866670 L=1, dif of log deris for all electrons = 0.0006854292 0.0241400486 L=1, dif of log deris for semi local = 0.0092450595 0.0091630585 L=2, dif of log deris for all electrons = 0.3428600233 3.2013830236 L=2, dif of log deris for semi local = 12.1842255882 0.4967597756 *********************************************************** ** Core electron densities for PCC ** ***********************************************************