The atomic LDA calculation of Be
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Input file
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System.CurrentDirectory ./
System.Name Be0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 4
max.ocupied.N 2
total.electron 4.0000
valence.electron 2.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 2000
<<< 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 -3.856410613334072
n= 2 l= 0 -0.205743784369520
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Energies (Hartree) in all electron calculation
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Etot = -14.447209474024532
Etot = Ekin + EHart + Exc + Eec
Ekin = 14.309423516473087
EHart = 7.115257397290131
Eec = -33.357034274218079
Exc = -2.514856113569671
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -2.290416629361047
Ecorr = -0.224439484208624
Ekin_x = -0.000000000000000
Ekin_c = 0.137785957551320
Eeigen = -8.124308795407184
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000126
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000009