The atomic HF calculation of Xe
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Input file
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System.CurrentDirectory ./
System.Name Xe
<<< Calculation type >>>
eq.type sch
calc.type FEMHF
xc.type HF
<<< Atom >>>
AtomSpecies 54
max.ocupied.N 5
total.electron 54.0000
valence.electron 18.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 2939
<<< SCF >>>
scf.maxIter 50
scf.Mixing.Type Pulay
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.40000
scf.criterion 1.000e-30
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Eigenvalues (Hartree) in the all electron calculation
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n= 1 l= 0 -1224.397777457660581
n= 2 l= 0 -189.340122931325364
n= 2 l= 1 -177.782448835703547
n= 3 l= 0 -40.175663018867461
n= 3 l= 1 -35.221661637084788
n= 3 l= 2 -26.118869128430436
n= 4 l= 0 -7.856301677947345
n= 4 l= 1 -6.008338152835460
n= 4 l= 2 -2.777880839385862
n= 5 l= 0 -0.944414370602929
n= 5 l= 1 -0.457290057851883
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Energies (Hartree) in the all electron calculation
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Etot = -7232.138363869233534
Etot = Ekin + EHart + Exc + Eec
Ekin = 7232.138363861429205
EHart = 2880.020982544184890
Eec = -17165.200600908075298
Exc = -179.097109366772330
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -179.097109366772330
Ecorr = 0.000000000000000
Ekin_x = 0.000000000000000
Ekin_c = 0.000000000000000
Eeigen = -4531.214490691824410
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000007804329
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000001079