The atomic LDA calculation of Al
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Input file
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System.CurrentDirectory ./
System.Name Al0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 13
max.ocupied.N 3
total.electron 13.0000
valence.electron 9.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 3606
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.80000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -55.156044280129980
n= 2 l= 0 -3.934826825349598
n= 2 l= 1 -2.564017585069297
n= 3 l= 0 -0.286882960046317
n= 3 l= 1 -0.102544877670059
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Energies (Hartree) in all electron calculation
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Etot = -241.315573406799629
Etot = Ekin + EHart + Exc + Eec
Ekin = 240.663488712766533
EHart = 112.670732574130363
Eec = -577.205756940259828
Exc = -17.444037753436695
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -16.474314780244094
Ecorr = -0.969722973192602
Ekin_x = -0.000000000000000
Ekin_c = 0.652084694031546
Eeigen = -134.242158519137632
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000001550
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006