The atomic LDA calculation of Ga
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Input file
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System.CurrentDirectory ./
System.Name Ga0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 31
max.ocupied.N 4
total.electron 31.0000
valence.electron 13.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5568
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.70000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -370.170638721742723
n= 2 l= 0 -45.200868747386749
n= 2 l= 1 -40.093339443027157
n= 3 l= 0 -5.241644661580392
n= 3 l= 1 -3.584666413841971
n= 3 l= 2 -0.736204146567799
n= 4 l= 0 -0.328018709162951
n= 4 l= 1 -0.101633795474873
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Energies (Hartree) in all electron calculation
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Etot = -1921.846455881114080
Etot = Ekin + EHart + Exc + Eec
Ekin = 1919.894783149265898
EHart = 833.754977212194970
Eec = -4603.576823271154177
Exc = -71.919392971420772
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -69.157455358276423
Ecorr = -2.761937613144349
Ekin_x = -0.000000000000000
Ekin_c = 1.951672731838620
Eeigen = -1111.414052082113266
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000009562
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005