The atomic LDA calculation of Na
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Input file
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System.CurrentDirectory ./
System.Name Na0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 11
max.ocupied.N 3
total.electron 11.0000
valence.electron 9.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 3317
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.05000
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 -37.719975522298639
n= 2 l= 0 -2.063400762504940
n= 2 l= 1 -1.060636352649953
n= 3 l= 0 -0.103414903741165
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Energies (Hartree) in all electron calculation
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Etot = -161.440060309359176
Etot = Ekin + EHart + Exc + Eec
Ekin = 160.896571079846091
EHart = 79.732497271317197
Eec = -388.546371777392247
Exc = -13.522756883130217
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -12.710106226549252
Ecorr = -0.812650656580965
Ekin_x = -0.000000000000000
Ekin_c = 0.543489229512039
Eeigen = -86.033985589248043
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000001046
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006