The atomic LDA calculation of Cs
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Input file
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System.CurrentDirectory ./
System.Name Cs0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 55
max.ocupied.N 6
total.electron 55.0000
valence.electron 9.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7416
<<< 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 -1256.738790704150279
n= 2 l= 0 -191.981873555990654
n= 2 l= 1 -180.995344442498633
n= 3 l= 0 -39.851584095098744
n= 3 l= 1 -35.166422708431489
n= 3 l= 2 -26.418398101841889
n= 4 l= 0 -7.455966412771458
n= 4 l= 1 -5.769326415202935
n= 4 l= 2 -2.848386481927630
n= 5 l= 0 -0.915819536852389
n= 5 l= 1 -0.504903333616996
n= 6 l= 0 -0.078698896131291
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Energies (Hartree) in all electron calculation
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Etot = -7550.557709768822358
Etot = Ekin + EHart + Exc + Eec
Ekin = 7546.734487873957788
EHart = 2988.242131414489017
Eec = -17904.906057999277692
Exc = -180.628271057991473
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -175.341782292399931
Ecorr = -5.286488765591542
Ekin_x = -0.000000000000000
Ekin_c = 3.823221894831010
Eeigen = -4621.250594742053850
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000033560
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004