The atomic LDA calculation of Pd
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Input file
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System.CurrentDirectory ./
System.Name Pd0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 46
max.ocupied.N 5
total.electron 46.0000
valence.electron 18.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6782
<<< 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 -860.272014629535595
n= 2 l= 0 -123.248125660910642
n= 2 l= 1 -114.550820505628538
n= 3 l= 0 -22.202738986927636
n= 3 l= 1 -18.722653689981916
n= 3 l= 2 -12.274526127753772
n= 4 l= 0 -3.023624427726343
n= 4 l= 1 -1.946045058856892
n= 4 l= 2 -0.268861634145392
n= 5 l= 0 -0.156124070352947
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Energies (Hartree) in all electron calculation
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Etot = -4935.289859795885447
Etot = Ekin + EHart + Exc + Eec
Ekin = 4932.165902130698871
EHart = 2025.510141028808797
Eec = -11756.787312614848663
Exc = -136.178590340544453
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -131.831185264208580
Ecorr = -4.347405076335873
Ekin_x = -0.000000000000000
Ekin_c = 3.123957665163834
Eeigen = -2954.131262992203696
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000022741
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005