*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Md_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 101 max.ocupied.N 7 total.electron 101.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 3.800 grid.num 14000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 -5187.9211121368498 -5187.9211121368498 n= 2 l= 0 -1005.3648116453508 -1005.3648116453508 n= 2 l= 1 -776.8391361653396 -999.7114018043942 n= 3 l= 0 -261.1989466789195 -261.1989466789195 n= 3 l= 1 -200.3432413689277 -252.8972243982217 n= 3 l= 2 -166.1665327734427 -176.2725457471631 n= 4 l= 0 -69.6586423380412 -69.6586423380412 n= 4 l= 1 -50.2874494694848 -64.6208984536241 n= 4 l= 2 -36.5733875161981 -39.1276304096190 n= 4 l= 3 -21.0574062525555 -21.7665954506019 n= 5 l= 0 -15.8936439871806 -15.8936439871806 n= 5 l= 1 -9.7794750911741 -13.5437504318036 n= 5 l= 2 -4.9249563637529 -5.4848776560033 n= 5 l= 3 -0.1387592050301 -0.2153099300095 n= 6 l= 0 -2.1285662646477 -2.1285662646477 n= 6 l= 1 -0.8151915298300 -1.3760523029736 n= 7 l= 0 -0.1538449744596 -0.1538449744596 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22640.0997127289702 Ekin = 44923.6168770374861 EHart = 13268.9434172927577 Exc = -557.6521395346708 Eec = -93360.7881329510710 Etot = Ekin + EHart + Exc + Eec Etot = -35725.8799781554990 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 790.3918085703 790.3918085703 L=0, dif of log deris for semi local = 29612.0018880978 29612.0018880978 L=1, dif of log deris for all electrons = 21.2812721205 32564.4443384058 L=1, dif of log deris for semi local = 3.2241058252 4428.8872244205 L=2, dif of log deris for all electrons = 3.8036425829 2.0337753222 L=2, dif of log deris for semi local = 1.7343308430 0.7245744894 L=3, dif of log deris for all electrons = 93.7854796867 29709.6873509272 L=3, dif of log deris for semi local = 2.3054392739 3.5475927624 *********************************************************** ** Core electron densities for PCC ** ***********************************************************