*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ga0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 13.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 5568 <<< 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 -370.170638721742723 n= 2 l= 0 -45.200868747386749 n= 2 l= 1 -40.093339443027157 n= 3 l= 0 -5.241644661580392 n= 3 l= 1 -3.584666413841971 n= 3 l= 2 -0.736204146567799 n= 4 l= 0 -0.328018709162951 n= 4 l= 1 -0.101633795474873 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -1921.846455881114080 Etot = Ekin + EHart + Exc + Eec Ekin = 1919.894783149265898 EHart = 833.754977212194970 Eec = -4603.576823271154177 Exc = -71.919392971420772 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -69.157455358276423 Ecorr = -2.761937613144349 Ekin_x = -0.000000000000000 Ekin_c = 1.951672731838620 Eeigen = -1111.414052082113266 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000009562 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 +3.3919239349991534943E+02 1.7962996227770792168E-03 3.2266923347890770914E-06 +3.3915846734919170238E+02 3.5925992455541584336E-03 1.2906769339156308366E-05 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