*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ir_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 77 max.ocupied.N 6 total.electron 77.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 3.700 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.60000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -4.30000 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 -2746.8127140339038 -2746.8127140339038 n= 2 l= 0 -481.0080588058725 -481.0080588058725 n= 2 l= 1 -406.9893661584027 -466.3830782976707 n= 3 l= 0 -112.4183923898489 -112.4183923898489 n= 3 l= 1 -91.7332642538239 -104.7409921415838 n= 3 l= 2 -73.3957273473842 -76.2103907453826 n= 4 l= 0 -23.8554689114591 -23.8554689114591 n= 4 l= 1 -17.3204288412406 -20.4069448992331 n= 4 l= 2 -10.3881817978500 -10.9620920943722 n= 4 l= 3 -2.1565535388181 -2.2695452675570 n= 5 l= 0 -3.5057438865382 -3.5057438865382 n= 5 l= 1 -1.8746190653011 -2.3757034801776 n= 5 l= 2 -0.2521024669947 -0.2969304331085 n= 6 l= 0 -0.2368689522905 -0.2368689522905 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10958.8339520920545 Ekin = 20081.4575734901264 EHart = 6990.1328147628683 Exc = -340.1104542188792 Eec = -44569.0386352514761 Etot = Ekin + EHart + Exc + Eec Etot = -17837.5587012173601 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1069.3680521366 1069.3680521366 L=0, dif of log deris for semi local = 313.3062547022 313.3062547022 L=1, dif of log deris for all electrons = 195.9195871770 209.7123933628 L=1, dif of log deris for semi local = 13.7374370117 31.8664429698 L=2, dif of log deris for all electrons = 74.8401952820 0.3553790336 L=2, dif of log deris for semi local = 81.6215720869 0.6672220188 L=3, dif of log deris for all electrons = 41.5073077587 17.2746777768 L=3, dif of log deris for semi local = 123.7107778766 79.6060464029 *********************************************************** ** Core electron densities for PCC ** ***********************************************************