The atomic LDA calculation of Pm
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Input file
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System.CurrentDirectory ./
System.Name Pm0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 61
max.ocupied.N 6
total.electron 61.0000
valence.electron 15.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7810
<<< 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 -1562.980284285127727
n= 2 l= 0 -245.970548470204400
n= 2 l= 1 -233.455113976153306
n= 3 l= 0 -53.429311609841172
n= 3 l= 1 -47.921132591143145
n= 3 l= 2 -37.625433161777591
n= 4 l= 0 -10.422755882658983
n= 4 l= 1 -8.320494965205879
n= 4 l= 2 -4.596822443243308
n= 4 l= 3 -0.200159383383256
n= 5 l= 0 -1.372265489719247
n= 5 l= 1 -0.817702610366391
n= 6 l= 0 -0.127052908271977
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Energies (Hartree) in all electron calculation
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Etot = -9651.484134309016316
Etot = Ekin + EHart + Exc + Eec
Ekin = 9647.133136206592129
EHart = 3806.516508992965265
Eec = -22890.942292006391899
Exc = -214.191487502181810
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -208.206575822007753
Ecorr = -5.984911680174058
Ekin_x = -0.000000000000000
Ekin_c = 4.350998102380614
Eeigen = -5914.914455115984614
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000043572
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005