The atomic LDA calculation of Mg
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Input file
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System.CurrentDirectory ./
System.Name Mg0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 12
max.ocupied.N 3
total.electron 12.0000
valence.electron 10.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 3464
<<< 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 -45.973167283614631
n= 2 l= 0 -2.903746433154278
n= 2 l= 1 -1.718969833842051
n= 3 l= 0 -0.175426614025978
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Energies (Hartree) in all electron calculation
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Etot = -199.139406315401287
Etot = Ekin + EHart + Exc + Eec
Ekin = 198.541504550020975
EHart = 95.673289869061221
Eec = -477.899149314198426
Exc = -15.455051420285057
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -14.563627078619092
Ecorr = -0.891424341665965
Ekin_x = -0.000000000000000
Ekin_c = 0.597901765379030
Eeigen = -108.418499664642079
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000001282
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006