The atomic LDA calculation of S
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Input file
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System.CurrentDirectory ./
System.Name S0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 16
max.ocupied.N 3
total.electron 16.0000
valence.electron 6.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 4000
<<< 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 -87.789937004887000
n= 2 l= 0 -7.699940263335835
n= 2 l= 1 -5.751257188600220
n= 3 l= 0 -0.630911942095789
n= 3 l= 1 -0.261675730436514
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Energies (Hartree) in all electron calculation
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Etot = -396.716080501637299
Etot = Ekin + EHart + Exc + Eec
Ekin = 395.878143252960663
EHart = 176.687950054951924
Eec = -945.141154478977864
Exc = -24.141019330572021
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -22.905606695629578
Ecorr = -1.235412634942443
Ekin_x = -0.000000000000000
Ekin_c = 0.837937248674258
Eeigen = -227.795824473984622
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000002378
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006