*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nb_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 41 max.ocupied.N 5 total.electron 41.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.500 grid.num 11000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 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 -678.1335594836751 -678.1335594836751 n= 2 l= 0 -95.3706238829332 -95.3706238829332 n= 2 l= 1 -83.6225631596066 -86.9419364271508 n= 3 l= 0 -15.8443918230873 -15.8443918230873 n= 3 l= 1 -12.4001680379730 -12.9680606882462 n= 3 l= 2 -7.4153012310519 -7.5239575080619 n= 4 l= 0 -2.1940961300756 -2.1940961300756 n= 4 l= 1 -1.3131141964166 -1.3932855194057 n= 4 l= 2 -0.1875885930364 -0.1943559193731 n= 5 l= 0 -0.1769799182334 -0.1769799182334 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2254.6258970265899 Ekin = 3898.1310321173041 EHart = 1567.8238179825107 Exc = -90.3344438541710 Eec = -9173.3106224570838 Etot = Ekin + EHart + Exc + Eec Etot = -3797.6902162114402 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1393.3763628456 1393.3763628456 L=0, dif of log deris for semi local = 1.2035856401 1.2035856401 L=1, dif of log deris for all electrons = 504.2813841248 1028.3707224193 L=1, dif of log deris for semi local = 92.0015537722 206.3860974461 L=2, dif of log deris for all electrons = 553.5122191529 996.7036266556 L=2, dif of log deris for semi local = 17.3210578652 0.7704122117 L=3, dif of log deris for all electrons = 143970.8028433580 270803.3505886550 L=3, dif of log deris for semi local = 141094.9503234815 204619.6602266875 *********************************************************** ** Core electron densities for PCC ** ***********************************************************