*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ir0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 77 max.ocupied.N 6 total.electron 77.0000 valence.electron 17.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 8775 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -2543.761342020726483 n= 2 l= 0 -422.159423890215850 n= 2 l= 1 -405.526833976818780 n= 3 l= 0 -97.923081028674407 n= 3 l= 1 -90.108427589705031 n= 3 l= 2 -75.485026766348034 n= 4 l= 0 -20.294289894551871 n= 4 l= 1 -16.966578381067000 n= 4 l= 2 -10.856593430229987 n= 4 l= 3 -2.738339328253863 n= 5 l= 0 -2.909173718539473 n= 5 l= 1 -1.883348941378419 n= 5 l= 2 -0.335189371077882 n= 6 l= 0 -0.195511023107263 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -16801.677470470340340 Etot = Ekin + EHart + Exc + Eec Ekin = 16795.798047711697155 EHart = 6740.648984361029521 Eec = -40018.842374179452246 Exc = -319.282128363614770 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -311.300769609882234 Ecorr = -7.981358753732536 Ekin_x = -0.000000000000000 Ekin_c = 5.879422758574122 Eeigen = -10165.496054644325525 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000069065 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 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