The atomic LDA calculation of Si
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Input file
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System.CurrentDirectory ./
System.Name Si0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 14
max.ocupied.N 3
total.electron 14.0000
valence.electron 4.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 3742
<<< 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-200
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -65.184426118083940
n= 2 l= 0 -5.075055853046492
n= 2 l= 1 -3.514938219505155
n= 3 l= 0 -0.398138779474060
n= 3 l= 1 -0.153292568598896
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Energies (Hartree) in all electron calculation
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Etot = -288.198396603497695
Etot = Ekin + EHart + Exc + Eec
Ekin = 287.487740072147491
EHart = 131.767813851399160
Eec = -687.900674385678395
Exc = -19.553276141365951
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -18.499162905064408
Ecorr = -1.054113236301543
Ekin_x = -0.000000000000000
Ekin_c = 0.710656531348402
Eeigen = -162.711455955437706
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000001803
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006