The atomic LDA calculation of Se
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Input file
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System.CurrentDirectory ./
System.Name Se0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 34
max.ocupied.N 4
total.electron 34.0000
valence.electron 16.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5831
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.60000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -451.300257490309159
n= 2 l= 0 -57.311948383388872
n= 2 l= 1 -51.514387911552395
n= 3 l= 0 -7.547185939028138
n= 3 l= 1 -5.553517036021986
n= 3 l= 2 -2.011392214881774
n= 4 l= 0 -0.621247666219951
n= 4 l= 1 -0.245806534670117
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Energies (Hartree) in all electron calculation
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Etot = -2398.111440181783163
Etot = Ekin + EHart + Exc + Eec
Ekin = 2395.934306662240631
EHart = 1028.192717930343194
Eec = -5738.619927216646269
Exc = -83.618537557720718
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -80.549519195279621
Ecorr = -3.069018362441097
Ekin_x = -0.000000000000000
Ekin_c = 2.177133519530706
Eeigen = -1397.065856930836733
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000011827
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005