The atomic LDA calculation of Pr
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Input file
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System.CurrentDirectory ./
System.Name Pr0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 59
max.ocupied.N 6
total.electron 59.0000
valence.electron 13.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7681
<<< 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 -1457.338066619902043
n= 2 l= 0 -227.426362840017514
n= 2 l= 1 -215.418312708470124
n= 3 l= 0 -48.924993638880239
n= 3 l= 1 -43.692547740585896
n= 3 l= 2 -33.913995775027255
n= 4 l= 0 -9.577446982652346
n= 4 l= 1 -7.613108151906332
n= 4 l= 2 -4.154227742984874
n= 4 l= 3 -0.155138591870682
n= 5 l= 0 -1.296105636587147
n= 5 l= 1 -0.778046422558270
n= 6 l= 0 -0.124464951646825
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Energies (Hartree) in all electron calculation
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Etot = -8917.664368814237007
Etot = Ekin + EHart + Exc + Eec
Ekin = 8913.501127657254788
EHart = 3508.213144271567987
Eec = -21136.965205905437244
Exc = -202.413434837622537
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -196.675169387728469
Ecorr = -5.738265449894067
Ekin_x = -0.000000000000000
Ekin_c = 4.163241156942945
Eeigen = -5475.534622436229297
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000039275
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004