*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ar0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 18 max.ocupied.N 3 total.electron 18.0000 valence.electron 8.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 4243 <<< 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-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -113.800133533572800 n= 2 l= 0 -10.794172240024090 n= 2 l= 1 -8.443439083504505 n= 3 l= 0 -0.883383899047706 n= 3 l= 1 -0.382329940513928 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -525.946194919309311 Etot = Ekin + EHart + Exc + Eec Ekin = 524.969812042938772 EHart = 231.458123358544119 Eec = -1253.131981658520950 Exc = -29.242148662271252 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -27.812504602468677 Ecorr = -1.429644059802574 Ekin_x = -0.000000000000000 Ekin_c = 0.976382876367599 Eeigen = -303.909993489399789 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000002939 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 +1.4848893848709540856E+02 2.3573785950023573787E-03 5.5572338401752884932E-06 +1.4847408616430390098E+02 4.7147571900047147573E-03 2.2228935360701153973E-05 +1.4842953731606978127E+02 7.0721357850070721360E-03 5.0015104561577596437E-05 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