The atomic LDA calculation of Pb
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Input file
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System.CurrentDirectory ./
System.Name Pb0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 82
max.ocupied.N 6
total.electron 82.0000
valence.electron 20.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9055
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -2901.078060763933085
n= 2 l= 0 -488.843335199662069
n= 2 l= 1 -470.877785184136674
n= 3 l= 0 -116.526851914165382
n= 3 l= 1 -107.950390914672963
n= 3 l= 2 -91.889924141443862
n= 4 l= 0 -25.753330296201734
n= 4 l= 1 -21.990564214808721
n= 4 l= 2 -15.030026638581863
n= 4 l= 3 -5.592531709978077
n= 5 l= 0 -4.206797612951440
n= 5 l= 1 -2.941656964050703
n= 5 l= 2 -0.902392689617482
n= 6 l= 0 -0.357186834740761
n= 6 l= 1 -0.141831342571779
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Energies (Hartree) in all electron calculation
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Etot = -19518.993144826024487
Etot = Ekin + EHart + Exc + Eec
Ekin = 19512.662680193154703
EHart = 7781.994454926332101
Eec = -46459.627734320024249
Exc = -354.022545625487040
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -345.450210843145864
Ecorr = -8.572334782341176
Ekin_x = -0.000000000000000
Ekin_c = 6.330464632790566
Eeigen = -11852.896050230592013
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000079218
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004