*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Po_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 84 max.ocupied.N 6 total.electron 84.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.30000 log.deri.MaxE 2.30000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -3348.0448599607962 -3348.0448599607962 n= 2 l= 0 -600.6116387462484 -600.6116387462484 n= 2 l= 1 -492.8661202834933 -580.4725162346529 n= 3 l= 0 -147.2927377766616 -147.2927377766616 n= 3 l= 1 -118.0912421564832 -137.4103157837078 n= 3 l= 2 -95.4957348790763 -99.5086321750431 n= 4 l= 0 -33.6995426752201 -33.6995426752201 n= 4 l= 1 -24.4956719277758 -29.4360214089493 n= 4 l= 2 -16.0104021888930 -16.9387275455914 n= 4 l= 3 -6.4478895763071 -6.6789648961287 n= 5 l= 0 -6.1079759015084 -6.1079759015084 n= 5 l= 1 -3.5681486213207 -4.5708335967759 n= 5 l= 2 -1.1413107555882 -1.2697712551813 n= 6 l= 0 -0.5999381415036 -0.5999381415036 n= 6 l= 1 -0.1852074296080 -0.2743519483782 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13690.0759905032410 Ekin = 25707.2992730206315 EHart = 8554.3733224634998 Exc = -276.1294838972395 Eec = -56152.8820725031255 Etot = Ekin + EHart + Exc + Eec Etot = -22167.3389609162332 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 61.6617939973 61.6617939973 L=0, dif of log deris for semi local = 61.3261575134 61.3261575134 L=1, dif of log deris for all electrons = 22.0063232665 1127.1785315599 L=1, dif of log deris for semi local = 48063.1809356220 786.9281535227 L=2, dif of log deris for all electrons = 11576.5933010687 104.0641684501 L=2, dif of log deris for semi local = 5219.8429885968 1266.9517545312 L=3, dif of log deris for all electrons = 122.2107741767 3432.1276479635 L=3, dif of log deris for semi local = 478.8504710336 1633.9639308923 *********************************************************** ** Core electron densities for PCC ** ***********************************************************