The atomic LDA calculation of He
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Input file
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System.CurrentDirectory ./
System.Name He0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 2
max.ocupied.N 1
total.electron 2.0000
valence.electron 2.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 1414
<<< 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
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -0.570424722616941
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Energies (Hartree) in all electron calculation
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Etot = -2.834835624055142
Etot = Ekin + EHart + Exc + Eec
Ekin = 2.767922424409458
EHart = 1.996119772224263
Eec = -6.625563840834211
Exc = -0.973313979854652
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -0.861846992361302
Ecorr = -0.111466987493349
Ekin_x = -0.000000000000000
Ekin_c = 0.066913199645639
Eeigen = -1.140849445233883
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000045
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000016