The atomic LDA calculation of Dy
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Input file
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System.CurrentDirectory ./
System.Name Dy0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 66
max.ocupied.N 6
total.electron 66.0000
valence.electron 20.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8124
<<< 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 -1843.229584965614538
n= 2 l= 0 -295.342856337628161
n= 2 l= 1 -281.558531317823432
n= 3 l= 0 -65.299442283469564
n= 3 l= 1 -59.091931087523931
n= 3 l= 2 -47.486700395121837
n= 4 l= 0 -12.551250732082448
n= 4 l= 1 -10.094090672003566
n= 4 l= 2 -5.686352231394438
n= 4 l= 3 -0.265301764552167
n= 5 l= 0 -1.547976915038994
n= 5 l= 1 -0.903490114387524
n= 6 l= 0 -0.132769473585445
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Energies (Hartree) in all electron calculation
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Etot = -11637.869664428541941
Etot = Ekin + EHart + Exc + Eec
Ekin = 11633.033350818031442
EHart = 4637.607529732946769
Eec = -27663.021942027984915
Exc = -245.488602951535239
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -238.870241937920770
Ecorr = -6.618361013614469
Ekin_x = -0.000000000000000
Ekin_c = 4.836313610459137
Eeigen = -7080.479564475953433
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000051362
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004