The atomic LDA calculation of Sm
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Input file
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System.CurrentDirectory ./
System.Name Sm0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 62
max.ocupied.N 6
total.electron 62.0000
valence.electron 16.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7874
<<< 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 -1617.183426198795390
n= 2 l= 0 -255.498846019760695
n= 2 l= 1 -242.729725698667347
n= 3 l= 0 -55.731132838701291
n= 3 l= 1 -50.084260155314096
n= 3 l= 2 -39.528656273611695
n= 4 l= 0 -10.844667424870154
n= 4 l= 1 -8.672685315021868
n= 4 l= 2 -4.814978165122586
n= 4 l= 3 -0.217760322021865
n= 5 l= 0 -1.408551661490241
n= 5 l= 1 -0.835986798133385
n= 6 l= 0 -0.128258887786022
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Energies (Hartree) in all electron calculation
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Etot = -10031.259089656565915
Etot = Ekin + EHart + Exc + Eec
Ekin = 10026.812732031197013
EHart = 3962.921780223660947
Eec = -23800.753312029508203
Exc = -220.240289881915668
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -214.130482393814272
Ecorr = -6.109807488101396
Ekin_x = -0.000000000000000
Ekin_c = 4.446357625323004
Eeigen = -6140.268620185101755
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000045898
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005