The atomic LDA calculation of Zn
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Input file
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System.CurrentDirectory ./
System.Name Zn0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 30
max.ocupied.N 4
total.electron 30.0000
valence.electron 18.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5477
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.70000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -344.969755978738667
n= 2 l= 0 -41.531322788880974
n= 2 l= 1 -36.648765115515873
n= 3 l= 0 -4.573041427499407
n= 3 l= 1 -3.022363392522898
n= 3 l= 2 -0.398943932495327
n= 4 l= 0 -0.222724805062727
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Energies (Hartree) in all electron calculation
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Etot = -1776.573849681211728
Etot = Ekin + EHart + Exc + Eec
Ekin = 1774.693644413901080
EHart = 774.056521567775048
Eec = -4257.166093615248348
Exc = -68.157922047639508
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -65.492722722102250
Ecorr = -2.665199325537258
Ekin_x = -0.000000000000000
Ekin_c = 1.880205267301770
Eeigen = -1024.609900373549447
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000008878
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005