The atomic HF calculation of Ne
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Input file
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System.CurrentDirectory ./
System.Name Ne
<<< Calculation type >>>
eq.type sch
calc.type FEMHF
xc.type HF
<<< Atom >>>
AtomSpecies 10
max.ocupied.N 2
total.electron 10.0000
valence.electron 8.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 1265
<<< SCF >>>
scf.maxIter 50
scf.Mixing.Type Pulay
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.80000
scf.criterion 1.000e-30
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Eigenvalues (Hartree) in the all electron calculation
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n= 1 l= 0 -32.772442793209057
n= 2 l= 0 -1.930390879935794
n= 2 l= 1 -0.850409650347532
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Energies (Hartree) in the all electron calculation
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Etot = -128.547098109321686
Etot = Ekin + EHart + Exc + Eec
Ekin = 128.547098109140739
EHart = 66.147323592101587
Eec = -311.133169079409217
Exc = -12.108350731154795
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -12.108350731154795
Ecorr = 0.000000000000000
Ekin_x = 0.000000000000000
Ekin_c = 0.000000000000000
Eeigen = -74.508125248374896
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000180948
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000001408