*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Y_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 39 max.ocupied.N 5 total.electron 39.0000 valence.electron 11.0000 <<< 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 0.80000 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 3.30000 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 -607.7977257954042 -607.7977257954042 n= 2 l= 0 -83.8469215309952 -83.8469215309952 n= 2 l= 1 -73.3589065650060 -76.0145387826550 n= 3 l= 0 -13.2382649536339 -13.2382649536339 n= 3 l= 1 -10.1715441384244 -10.6076040129730 n= 3 l= 2 -5.6556638481932 -5.7368854561859 n= 4 l= 0 -1.7394019661067 -1.7394019661067 n= 4 l= 1 -1.0038339106504 -1.0584232557761 n= 4 l= 2 -0.1087537167797 -0.1122296279568 n= 5 l= 0 -0.1558157660613 -0.1558157660613 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1987.2740502151210 Ekin = 3439.5600432481583 EHart = 1400.4956853589401 Exc = -83.8821811806944 Eec = -8121.2249934028196 Etot = Ekin + EHart + Exc + Eec Etot = -3365.0514459764154 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2858.1325473463 2858.1325473463 L=0, dif of log deris for semi local = 1356.0473289226 1356.0473289226 L=1, dif of log deris for all electrons = 428.6256119806 28.8149064293 L=1, dif of log deris for semi local = 2.3434919376 0.0518017595 L=2, dif of log deris for all electrons = 1.8100635920 14.7418769317 L=2, dif of log deris for semi local = 0.0129328671 0.0239952760 L=3, dif of log deris for all electrons = 0.0625783613 0.0045089104 L=3, dif of log deris for semi local = 0.0797942384 0.0762955316 *********************************************************** ** Core electron densities for PCC ** ***********************************************************