The atomic HF calculation of Rn
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Input file
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System.CurrentDirectory ./
System.Name Rn
<<< Calculation type >>>
eq.type sch
calc.type FEMHF
xc.type HF
<<< Atom >>>
AtomSpecies 86
max.ocupied.N 6
total.electron 86.0000
valence.electron 18.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 3709
<<< SCF >>>
scf.maxIter 50
scf.Mixing.Type Pulay
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-30
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Eigenvalues (Hartree) in the all electron calculation
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n= 1 l= 0 -3230.312838040259584
n= 2 l= 0 -556.913115330653123
n= 2 l= 1 -536.676971287829036
n= 3 l= 0 -138.421866145483770
n= 3 l= 1 -128.671558018880847
n= 3 l= 2 -110.701349859209651
n= 4 l= 0 -33.920746222566446
n= 4 l= 1 -29.491183401448279
n= 4 l= 2 -21.331317767643180
n= 4 l= 3 -10.107635458480095
n= 5 l= 0 -6.905818456819972
n= 5 l= 1 -5.225211766856222
n= 5 l= 2 -2.326319110810012
n= 6 l= 0 -0.873993003810479
n= 6 l= 1 -0.428006769675301
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Energies (Hartree) in the all electron calculation
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Etot = -21866.772240866143504
Etot = Ekin + EHart + Exc + Eec
Ekin = 21866.772240844528142
EHart = 8631.524908994234949
Eec = -51977.565616914251802
Exc = -387.503773790654793
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -387.503773790654793
Ecorr = 0.000000000000000
Ekin_x = 0.000000000000000
Ekin_c = 0.000000000000000
Eeigen = -13622.751105662674608
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000021615364
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000989