The atomic LDA calculation of Fe
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Input file
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System.CurrentDirectory ./
System.Name Fe0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 26
max.ocupied.N 4
total.electron 26.0000
valence.electron 14.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5099
<<< 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 -254.225504552203764
n= 2 l= 0 -29.564860451270011
n= 2 l= 1 -25.551766456257454
n= 3 l= 0 -3.360621076819940
n= 3 l= 1 -2.187523253876359
n= 3 l= 2 -0.295048912726820
n= 4 l= 0 -0.197977804249431
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Energies (Hartree) in all electron calculation
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Etot = -1261.093055843815502
Etot = Ekin + EHart + Exc + Eec
Ekin = 1259.553428582753200
EHart = 535.295831415981443
Eec = -3003.082483346246468
Exc = -52.859832496303676
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -50.651789110569671
Ecorr = -2.208043385734005
Ekin_x = -0.000000000000000
Ekin_c = 1.539627261055515
Eeigen = -742.903959506250094
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000006787
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005