The atomic LDA calculation of Yb
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Input file
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System.CurrentDirectory ./
System.Name Yb0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 70
max.ocupied.N 6
total.electron 70.0000
valence.electron 24.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8367
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.20000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -2084.069389190088625
n= 2 l= 0 -337.978975906141999
n= 2 l= 1 -323.178218921408330
n= 3 l= 0 -75.476630538528019
n= 3 l= 1 -68.698655132974525
n= 3 l= 2 -56.026314786254047
n= 4 l= 0 -14.312076346086969
n= 4 l= 1 -11.558245906464734
n= 4 l= 2 -6.574962842671029
n= 4 l= 3 -0.286408432815446
n= 5 l= 0 -1.683885722048949
n= 5 l= 1 -0.966137389669272
n= 6 l= 0 -0.136989138034299
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Energies (Hartree) in all electron calculation
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Etot = -13388.048594318270207
Etot = Ekin + EHart + Exc + Eec
Ekin = 13382.810296733444566
EHart = 5393.365093659871389
Eec = -31891.798392701066431
Exc = -272.425592010519725
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -265.286095825732279
Ecorr = -7.139496184787445
Ekin_x = -0.000000000000000
Ekin_c = 5.238297584818642
Eeigen = -8083.745932133625886
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000006997
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000001