*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Cl0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 17 max.ocupied.N 3 total.electron 17.0000 valence.electron 7.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 4123 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.criterion 1.000e-200 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -100.369228894121988 n= 2 l= 0 -9.187992901582176 n= 2 l= 1 -7.039982334517644 n= 3 l= 0 -0.754458370313697 n= 3 l= 1 -0.320379681174711 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -458.664179493755770 Etot = Ekin + EHart + Exc + Eec Ekin = 457.758292959256032 EHart = 202.772336604528933 Eec = -1092.568992955678742 Exc = -26.625816101861993 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -25.294725472548154 Ecorr = -1.331090629313839 Ekin_x = -0.000000000000000 Ekin_c = 0.905886534497076 Eeigen = -264.465152745015139 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000002662 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +1.3610476963311193932E+02 2.4260067928190198933E-03 5.8855089588040269127E-06 +1.3609115282341741814E+02 4.8520135856380397866E-03 2.3542035835216107651E-05 +1.3605030984474463757E+02 7.2780203784570596799E-03 5.2969580629236242213E-05 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