*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rb_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 37 max.ocupied.N 5 total.electron 37.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.600 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 0.60000 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 3.50000 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 0.01000 pcc.ratio.origin 2.00000 <<< 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 -541.4492007360454 -541.4492007360454 n= 2 l= 0 -72.9671326173712 -72.9671326173712 n= 2 l= 1 -63.6304388858407 -65.7312771658524 n= 3 l= 0 -10.6885769892217 -10.6885769892217 n= 3 l= 1 -7.9699390537316 -8.2992113415286 n= 3 l= 2 -3.9054093410593 -3.9644268222861 n= 4 l= 0 -1.1624022394305 -1.1624022394305 n= 4 l= 1 -0.5793130876087 -0.6121387094037 n= 5 l= 0 -0.0918210966048 -0.0918210966048 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1732.4425818093657 Ekin = 3016.6991312331425 EHart = 1251.4101121975182 Exc = -78.0235316196444 Eec = -7153.0305974340845 Etot = Ekin + EHart + Exc + Eec Etot = -2962.9448856230683 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3028.5681264027 3028.5681264027 L=0, dif of log deris for semi local = 4403.5658273172 4403.5658273172 L=1, dif of log deris for all electrons = 974.2449928634 795.8709799278 L=1, dif of log deris for semi local = 0.7036854184 0.5135482128 L=2, dif of log deris for all electrons = 21.5295086104 67.2752651957 L=2, dif of log deris for semi local = 9.8099880357 30.2892530669 L=3, dif of log deris for all electrons = 3.7067559759 4.1777463601 L=3, dif of log deris for semi local = 3.5856768464 3.4335819639 *********************************************************** ** Core electron densities for PCC ** ***********************************************************