The atomic LDA calculation of Pu
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Input file
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System.CurrentDirectory ./
System.Name Pu0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 94
max.ocupied.N 7
total.electron 94.0000
valence.electron 16.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9695
<<< 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 -3858.030234814250021
n= 2 l= 0 -671.966131190481098
n= 2 l= 1 -650.758106200200052
n= 3 l= 0 -170.369047149067275
n= 3 l= 1 -159.912937428254597
n= 3 l= 2 -140.315605624917406
n= 4 l= 0 -43.272597748365220
n= 4 l= 1 -38.410335762425438
n= 4 l= 2 -29.317535863754776
n= 4 l= 3 -16.681497486836032
n= 5 l= 0 -9.323806266357315
n= 5 l= 1 -7.416270480525581
n= 5 l= 2 -4.070459002785672
n= 5 l= 3 -0.308030472201872
n= 6 l= 0 -1.292654696049992
n= 6 l= 1 -0.776490416583686
n= 7 l= 0 -0.122451029485494
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Energies (Hartree) in all electron calculation
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Etot = -27002.668384903356271
Etot = Ekin + EHart + Exc + Eec
Ekin = 26995.276030704042469
EHart = 10522.275861235487590
Eec = -64079.533973408657218
Exc = -440.686303434229115
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -430.720185022696543
Ecorr = -9.966118411532572
Ekin_x = -0.000000000000000
Ekin_c = 7.392354199202534
Eeigen = -16624.823840079543169
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000111267
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004