The atomic LDA calculation of Hg
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Input file
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System.CurrentDirectory ./
System.Name Hg0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 80
max.ocupied.N 6
total.electron 80.0000
valence.electron 18.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8944
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -2755.022636952271088
n= 2 l= 0 -461.278640262208859
n= 2 l= 1 -443.848676352673794
n= 3 l= 0 -108.597920671416494
n= 3 l= 1 -100.328030927427932
n= 3 l= 2 -84.845491828678813
n= 4 l= 0 -23.222920912094244
n= 4 l= 1 -19.636186892859445
n= 4 l= 2 -13.019221432935353
n= 4 l= 3 -4.110291283300521
n= 5 l= 0 -3.423485750423435
n= 5 l= 1 -2.261974661770038
n= 5 l= 2 -0.452551666514456
n= 6 l= 0 -0.205137043330805
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Energies (Hartree) in all electron calculation
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Etot = -18404.274219989592053
Etot = Ekin + EHart + Exc + Eec
Ekin = 18398.108385156226296
EHart = 7374.994992906800980
Eec = -43837.047174149592198
Exc = -340.330423903027130
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -331.974733247732914
Ecorr = -8.355690655294216
Ekin_x = -0.000000000000000
Ekin_c = 6.165834833289466
Eeigen = -11140.667423439370618
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000076291
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004