*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.300 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 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 4 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 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1449.8301746067918 -1449.8301746067918 n= 2 l= 0 -231.1426594891422 -231.1426594891422 n= 2 l= 1 -202.6040966397050 -218.3677205618090 n= 3 l= 0 -50.5385356173210 -50.5385356173210 n= 3 l= 1 -42.1218224869565 -45.3482692576645 n= 3 l= 2 -31.9880608668205 -32.6569588390898 n= 4 l= 0 -10.1759661151908 -10.1759661151908 n= 4 l= 1 -7.5067040644336 -8.1988013079213 n= 4 l= 2 -4.0077787526523 -4.1238689256583 n= 4 l= 3 -0.1908291335656 -0.2033872533808 n= 5 l= 0 -1.4779329190501 -1.4779329190501 n= 5 l= 1 -0.8281933480676 -0.9299475640164 n= 5 l= 2 -0.1179669550362 -0.1251049875725 n= 6 l= 0 -0.1439266969193 -0.1439266969193 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5428.5370376664341 Ekin = 9379.9675619844747 EHart = 3432.8072690841150 Exc = -156.8273701671830 Eec = -21475.1890229211785 Etot = Ekin + EHart + Exc + Eec Etot = -8819.2415620197717 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 10.7865722716 10.7865722716 L=0, dif of log deris for semi local = 0.1618035744 0.1618035744 L=1, dif of log deris for all electrons = 26.7373106516 26.2966372557 L=1, dif of log deris for semi local = 0.0676275468 0.1108194527 L=2, dif of log deris for all electrons = 9.7691747842 43.6583113417 L=2, dif of log deris for semi local = 0.0056857696 0.0999978433 L=3, dif of log deris for all electrons = 0.4765324685 3.1315341065 L=3, dif of log deris for semi local = 0.0431083108 0.3377946921 *********************************************************** ** Core electron densities for PCC ** ***********************************************************