The atomic LDA calculation of Ce
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Input file
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System.CurrentDirectory ./
System.Name Ce0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 58
max.ocupied.N 6
total.electron 58.0000
valence.electron 12.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7616
<<< 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 -1406.148284031188489
n= 2 l= 0 -218.684841700476866
n= 2 l= 1 -206.925147637484403
n= 3 l= 0 -47.035282690785803
n= 3 l= 1 -41.938281862498009
n= 3 l= 2 -32.412568637536319
n= 4 l= 0 -9.432744221567793
n= 4 l= 1 -7.532105612288312
n= 4 l= 2 -4.192548486379535
n= 4 l= 3 -0.337441933937481
n= 5 l= 0 -1.369727936574164
n= 5 l= 1 -0.850109685979538
n= 5 l= 2 -0.140549646589354
n= 6 l= 0 -0.133974316783508
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Energies (Hartree) in all electron calculation
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Etot = -8563.360284894064606
Etot = Ekin + EHart + Exc + Eec
Ekin = 8559.301422793822248
EHart = 3351.833533122202801
Eec = -20278.178409813650703
Exc = -196.316830996438955
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -190.714085737191318
Ecorr = -5.602745259247637
Ekin_x = -0.000000000000000
Ekin_c = 4.058862100203924
Eeigen = -5275.612741403940191
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000038435
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004