The atomic LDA calculation of Mn
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Input file
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System.CurrentDirectory ./
System.Name Mn0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 25
max.ocupied.N 4
total.electron 25.0000
valence.electron 15.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5000
<<< 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 -233.696911861339301
n= 2 l= 0 -26.866646541067330
n= 2 l= 1 -23.066297216251428
n= 3 l= 0 -3.076636721743200
n= 3 l= 1 -1.991450107830559
n= 3 l= 2 -0.266540373259871
n= 4 l= 0 -0.191136183265079
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Energies (Hartree) in all electron calculation
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Etot = -1148.449372451980818
Etot = Ekin + EHart + Exc + Eec
Ekin = 1146.990867252727767
EHart = 485.085157619585102
Eec = -2731.133991345370575
Exc = -49.391405978923113
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -47.293366115442727
Ecorr = -2.098039863480386
Ekin_x = -0.000000000000000
Ekin_c = 1.458505199246823
Eeigen = -679.341848425621096
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000006229
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005