*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< 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 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 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 0.15000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -74.0150247276245 -74.0150247276245 n= 2 l= 0 -6.2494626952652 -6.2494626952652 n= 2 l= 1 -4.6234135150282 -4.6569081557139 n= 3 l= 0 -0.5123772811301 -0.5123772811301 n= 3 l= 1 -0.2158538178429 -0.2178634805770 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -190.0452703678956 Ekin = 335.2635697072174 EHart = 153.6014188954179 Exc = -19.3965561326351 Eec = -808.0504046629359 Etot = Ekin + EHart + Exc + Eec Etot = -338.5819721929356 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 36.4330420080 36.4330420080 L=0, dif of log deris for semi local = 0.8351341648 0.8351341648 L=1, dif of log deris for all electrons = 44.1700345159 787.7264122800 L=1, dif of log deris for semi local = 6.7560138852 68.4624623489 L=2, dif of log deris for all electrons = 25962.3931491867 36814.3327326666 L=2, dif of log deris for semi local = 314656.6846175148 18061597.6192511581 *********************************************************** ** Core electron densities for PCC ** ***********************************************************