The atomic LDA calculation of Ho
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Input file
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System.CurrentDirectory ./
System.Name Ho0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 67
max.ocupied.N 6
total.electron 67.0000
valence.electron 21.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8185
<<< 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 -1902.051908283192604
n= 2 l= 0 -305.739294532662567
n= 2 l= 1 -291.700993749678322
n= 3 l= 0 -67.785492448750136
n= 3 l= 1 -61.436304536667496
n= 3 l= 2 -49.565996082904534
n= 4 l= 0 -12.985497840897446
n= 4 l= 1 -10.455303103828197
n= 4 l= 2 -5.906195067963335
n= 4 l= 3 -0.272676999911408
n= 5 l= 0 -1.582088128631426
n= 5 l= 1 -0.919463259919907
n= 6 l= 0 -0.133844692944964
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Energies (Hartree) in all electron calculation
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Etot = -12061.770549258018947
Etot = Ekin + EHart + Exc + Eec
Ekin = 12056.834802119347357
EHart = 4818.796616897131750
Eec = -28685.338023431262839
Exc = -252.063944843235213
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -245.316407850170049
Ecorr = -6.747536993065164
Ekin_x = -0.000000000000000
Ekin_c = 4.935747138620075
Eeigen = -7325.349998262425998
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000051516
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004