The atomic LDA calculation of Re
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Input file
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System.CurrentDirectory ./
System.Name Re0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 75
max.ocupied.N 6
total.electron 75.0000
valence.electron 29.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8660
<<< 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 -2407.665571667798635
n= 2 l= 0 -397.087706654112598
n= 2 l= 1 -380.982869008521532
n= 3 l= 0 -91.149193334828969
n= 3 l= 1 -83.634578341730890
n= 3 l= 2 -69.576760498908973
n= 4 l= 0 -18.454324741257072
n= 4 l= 1 -15.295495253461363
n= 4 l= 2 -9.516815645050364
n= 4 l= 3 -1.925080578180427
n= 5 l= 0 -2.567347919476141
n= 5 l= 1 -1.631226712259408
n= 5 l= 2 -0.258638631887282
n= 6 l= 0 -0.186859455558244
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Energies (Hartree) in all electron calculation
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Etot = -15780.236024365934901
Etot = Ekin + EHart + Exc + Eec
Ekin = 15774.543957004650231
EHart = 6337.535874458721773
Eec = -37586.722919783355071
Exc = -305.592936045951836
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -297.857138040567397
Ecorr = -7.735798005384439
Ekin_x = -0.000000000000000
Ekin_c = 5.692067361217429
Eeigen = -9542.667106135458233
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000067242
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004