*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 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 0.50000 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 1.30000 local.origin.ratio 4.10000 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 0.04000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -421.7276177271002 -421.7276177271002 n= 2 l= 0 -54.1993204294493 -54.1993204294493 n= 2 l= 1 -46.8807065531249 -48.1446191166377 n= 3 l= 0 -6.8267701246297 -6.8267701246297 n= 3 l= 1 -4.7318910863743 -4.9103624579070 n= 3 l= 2 -1.5336344625879 -1.5615735935762 n= 4 l= 0 -0.5372495156787 -0.5372495156787 n= 4 l= 1 -0.1971872611413 -0.2072279766394 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1296.6673163733390 Ekin = 2270.9413478988381 EHart = 967.7846381919830 Exc = -66.4349609579346 Eec = -5419.3666643262914 Etot = Ekin + EHart + Exc + Eec Etot = -2247.0756391934046 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 763.5248381719 763.5248381719 L=0, dif of log deris for semi local = 123.9411874675 123.9411874675 L=1, dif of log deris for all electrons = 3639.7594178534 1033.0488809437 L=1, dif of log deris for semi local = 850.8406007186 952.3906578386 L=2, dif of log deris for all electrons = 1013.3889432413 1019.9370082559 L=2, dif of log deris for semi local = 0.4439856059 1.5209128883 L=3, dif of log deris for all electrons = 0.0018376336 0.0018625158 L=3, dif of log deris for semi local = 0.0017877203 0.0017899201 *********************************************************** ** Core electron densities for PCC ** ***********************************************************