*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name He <<< Calculation type >>> eq.type sch calc.type FEMHF xc.type HF <<< Atom >>> AtomSpecies 2 max.ocupied.N 1 total.electron 2.0000 valence.electron 2.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 566 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Pulay scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.criterion 1.000e-30 ******************************************************* Eigenvalues (Hartree) in the all electron calculation ******************************************************* n= 1 l= 0 -0.917955562856068 ******************************************************* Energies (Hartree) in the all electron calculation ******************************************************* Etot = -2.861679995610951 Etot = Ekin + EHart + Exc + Eec Ekin = 2.861679995607090 EHart = 2.051537739797630 Eec = -6.749128861116856 Exc = -1.025768869898815 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -1.025768869898815 Ecorr = 0.000000000000000 Ekin_x = 0.000000000000000 Ekin_c = 0.000000000000000 Eeigen = -1.835911125712136 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000003861 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000001349 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +4.7532953769866252017E+00 1.7699115044247787611E-02 3.1325867334951836478E-04 +4.7503187947835028670E+00 3.5398230088495575221E-02 1.2530346933980734591E-03 +4.7414001371527618872E+00 5.3097345132743362834E-02 2.8193280601456652833E-03 +4.7265766284970982523E+00 7.0796460176991150443E-02 5.0121387735922938365E-03 +4.7059094104992563908E+00 8.8495575221238938051E-02 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