*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ge0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 32 max.ocupied.N 4 total.electron 32.0000 valence.electron 14.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 5657 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -396.292990662122715 n= 2 l= 0 -49.055282453754239 n= 2 l= 1 -43.720128879766847 n= 3 l= 0 -5.961471571493343 n= 3 l= 1 -4.194821841157522 n= 3 l= 2 -1.117315575974632 n= 4 l= 0 -0.426523330086338 n= 4 l= 1 -0.149882376415964 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -2073.807331949229857 Etot = Ekin + EHart + Exc + Eec Ekin = 2071.782092510348076 EHart = 895.945637765507816 Eec = -4965.789422718267410 Exc = -75.745639506818341 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -72.883496316995304 Ecorr = -2.862143189823036 Ekin_x = -0.000000000000000 Ekin_c = 2.025239438871306 Eeigen = -1202.435160873037729 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000010475 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 -3.5590994251785473615E+02 1.7680339462517680340E-03 3.1259440350985997773E-06 -3.5587434329363276656E+02 3.5360678925035360680E-03 1.2503776140394399109E-05 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