The atomic HF calculation of He
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Input file
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System.CurrentDirectory ./
System.Name He
<<< Calculation type >>>
eq.type sch
calc.type FEMHF
xc.type HF
<<< Atom >>>
AtomSpecies 2
max.ocupied.N 1
total.electron 2.0000
valence.electron 2.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 566
<<< 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 -0.917955562856068
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Energies (Hartree) in the all electron calculation
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Etot = -2.861679995610951
Etot = Ekin + EHart + Exc + Eec
Ekin = 2.861679995607090
EHart = 2.051537739797630
Eec = -6.749128861116856
Exc = -1.025768869898815
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -1.025768869898815
Ecorr = 0.000000000000000
Ekin_x = 0.000000000000000
Ekin_c = 0.000000000000000
Eeigen = -1.835911125712136
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000003861
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000001349