*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ar <<< Calculation type >>> eq.type sch calc.type FEMHF xc.type HF <<< Atom >>> AtomSpecies 18 max.ocupied.N 3 total.electron 18.0000 valence.electron 8.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 1697 <<< SCF >>> scf.maxIter 40 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 -118.610350556326063 n= 2 l= 0 -12.322153309156654 n= 2 l= 1 -9.571465560549270 n= 3 l= 0 -1.277353024615558 n= 3 l= 1 -0.591017409350503 ******************************************************* Energies (Hartree) in the all electron calculation ******************************************************* Etot = -526.817512802496315 Etot = Ekin + EHart + Exc + Eec Ekin = 526.817512801815597 EHart = 231.607843190184991 Eec = -1255.057926807213004 Exc = -30.184941987283899 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -30.184941987283899 Ecorr = 0.000000000000000 Ekin_x = 0.000000000000000 Ekin_c = 0.000000000000000 Eeigen = -325.394611599595189 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000680718 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000001292 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +1.4887860641241285127E+02 5.8962264150943396225E-03 3.4765485938056247772E-05 +1.4878548288022254506E+02 1.1792452830188679245E-02 1.3906194375222499109E-04 +1.4850643211342960001E+02 1.7688679245283018867E-02 3.1288937344250622994E-04 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