*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Pm0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 61 max.ocupied.N 6 total.electron 61.0000 valence.electron 15.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 7810 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -1562.980284285127727 n= 2 l= 0 -245.970548470204400 n= 2 l= 1 -233.455113976153306 n= 3 l= 0 -53.429311609841172 n= 3 l= 1 -47.921132591143145 n= 3 l= 2 -37.625433161777591 n= 4 l= 0 -10.422755882658983 n= 4 l= 1 -8.320494965205879 n= 4 l= 2 -4.596822443243308 n= 4 l= 3 -0.200159383383256 n= 5 l= 0 -1.372265489719247 n= 5 l= 1 -0.817702610366391 n= 6 l= 0 -0.127052908271977 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -9651.484134309016316 Etot = Ekin + EHart + Exc + Eec Ekin = 9647.133136206592129 EHart = 3806.516508992965265 Eec = -22890.942292006391899 Exc = -214.191487502181810 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -208.206575822007753 Ecorr = -5.984911680174058 Ekin_x = -0.000000000000000 Ekin_c = 4.350998102380614 Eeigen = -5914.914455115984614 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000043572 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 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