*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ne_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 10 max.ocupied.N 2 total.electron 10.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.800 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 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.30000 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 0.06000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 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 -29.4387524212842 -29.4387524212842 n= 2 l= 0 -1.2870076920445 -1.2870076920445 n= 2 l= 1 -0.5150833722220 -0.5189385485935 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -64.5535859891041 Ekin = 124.6133029318377 EHart = 65.7485055406725 Exc = -10.7903553120164 Eec = -307.1330083831278 Etot = Ekin + EHart + Exc + Eec Etot = -127.5615552226340 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 811.3836243834 811.3836243834 L=0, dif of log deris for semi local = 0.0884859425 0.0884859425 L=1, dif of log deris for all electrons = 36700.8012866888 34636.7736756715 L=1, dif of log deris for semi local = 15.0148697646 1.1614921082 L=2, dif of log deris for all electrons = 0.0000213131 0.0000251006 L=2, dif of log deris for semi local = 0.0002804807 0.0002802426 *********************************************************** ** Core electron densities for PCC ** ***********************************************************