The atomic LDA calculation of Sb
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Input file
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System.CurrentDirectory ./
System.Name Sb0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 51
max.ocupied.N 5
total.electron 51.0000
valence.electron 15.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7141
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.40000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -1070.823494295966339
n= 2 l= 0 -159.171744803830847
n= 2 l= 1 -149.214270798857365
n= 3 l= 0 -31.098242512123965
n= 3 l= 1 -26.956184469691083
n= 3 l= 2 -19.239895393381905
n= 4 l= 0 -5.049640245377521
n= 4 l= 1 -3.646579279932851
n= 4 l= 2 -1.297338369402049
n= 5 l= 0 -0.445604667022489
n= 5 l= 1 -0.185623370589560
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Energies (Hartree) in all electron calculation
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Etot = -6310.376267911798865
Etot = Ekin + EHart + Exc + Eec
Ekin = 6306.857858543516460
EHart = 2544.726587877496330
Eec = -15001.364740830050503
Exc = -160.595973502761154
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -155.719165837725025
Ecorr = -4.876807665036129
Ekin_x = -0.000000000000000
Ekin_c = 3.518409368252982
Eeigen = -3818.008868079138328
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000029423
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005