*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 26 max.ocupied.N 4 total.electron 26.0000 valence.electron 14.0000 <<< 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 3.80000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 3.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 25.00000 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 -256.3865793845395 -256.3865793845395 n= 2 l= 0 -30.0894693676925 -30.0894693676925 n= 2 l= 1 -25.5559859410211 -26.0135394605637 n= 3 l= 0 -3.4934423488024 -3.4934423488024 n= 3 l= 1 -2.2533664509067 -2.3105730908339 n= 3 l= 2 -0.3378604579271 -0.3434923528262 n= 4 l= 0 -0.2410014520476 -0.2410014520476 n= 4 l= 1 -0.0827577221762 -0.0848326340870 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -750.7082320944842 Ekin = 1284.3893815051028 EHart = 537.4373723892933 Exc = -53.2792766695314 Eec = -3039.4409867481922 Etot = Ekin + EHart + Exc + Eec Etot = -1270.8935095233276 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 80.2436626797 80.2436626797 L=0, dif of log deris for semi local = 66.1207831666 66.1207831666 L=1, dif of log deris for all electrons = 0.0326177133 0.0649230503 L=1, dif of log deris for semi local = 0.1011746671 0.1009808273 L=2, dif of log deris for all electrons = 3.4005487754 4.5477226785 L=2, dif of log deris for semi local = 0.1953202724 0.1571644488 *********************************************************** ** Core electron densities for PCC ** ***********************************************************