The atomic LDA calculation of Lu
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Input file
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System.CurrentDirectory ./
System.Name Lu0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 71
max.ocupied.N 6
total.electron 71.0000
valence.electron 25.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8426
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.40000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -2146.885350406209749
n= 2 l= 0 -349.390492201301427
n= 2 l= 1 -334.330902212331450
n= 3 l= 0 -78.462398307289695
n= 3 l= 1 -71.538779163166939
n= 3 l= 2 -58.592981741241616
n= 4 l= 0 -15.083370390977078
n= 4 l= 1 -12.250904552960888
n= 4 l= 2 -7.113364593050067
n= 4 l= 3 -0.568096558012387
n= 5 l= 0 -1.872085777510212
n= 5 l= 1 -1.111991553537060
n= 5 l= 2 -0.103686489609386
n= 6 l= 0 -0.155112531710925
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Energies (Hartree) in all electron calculation
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Etot = -13848.230374594985556
Etot = Ekin + EHart + Exc + Eec
Ekin = 13842.903525391856710
EHart = 5575.225311516270789
Eec = -32987.406794236159943
Exc = -278.952417266953118
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -271.696566484905566
Ecorr = -7.255850782047553
Ekin_x = -0.000000000000000
Ekin_c = 5.326849203068236
Eeigen = -8364.213585766675828
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000060611
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004