The atomic LDA calculation of Cd
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Input file
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System.CurrentDirectory ./
System.Name Cd0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 48
max.ocupied.N 5
total.electron 48.0000
valence.electron 18.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6928
<<< 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 -941.476645681429056
n= 2 l= 0 -136.832490198248622
n= 2 l= 1 -127.635119987605921
n= 3 l= 0 -25.379908358744249
n= 3 l= 1 -21.637521948661140
n= 3 l= 2 -14.685252496702671
n= 4 l= 0 -3.596069401195090
n= 4 l= 1 -2.395260214229979
n= 4 l= 2 -0.470529690105026
n= 5 l= 0 -0.204227842526574
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Energies (Hartree) in all electron calculation
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Etot = -5462.390982008881605
Etot = Ekin + EHart + Exc + Eec
Ekin = 5459.099921104525287
EHart = 2233.419306769795450
Eec = -13008.902421490090400
Exc = -146.007788393111943
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -141.437218420232786
Ecorr = -4.570569972879156
Ekin_x = -0.000000000000000
Ekin_c = 3.291060904330863
Eeigen = -3276.543917735346396
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000025455
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005