The atomic LDA calculation of Cr
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Input file
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System.CurrentDirectory ./
System.Name Cr0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 24
max.ocupied.N 4
total.electron 24.0000
valence.electron 14.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 4899
<<< 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 -213.881191181190956
n= 2 l= 0 -24.113457289353572
n= 2 l= 1 -20.526273470762047
n= 3 l= 0 -2.649084869314788
n= 3 l= 1 -1.654229610786961
n= 3 l= 2 -0.118122747867633
n= 4 l= 0 -0.150445498704237
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Energies (Hartree) in all electron calculation
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Etot = -1042.030237964113838
Etot = Ekin + EHart + Exc + Eec
Ekin = 1040.642716391357579
EHart = 441.867986362835583
Eec = -2478.305540728225876
Exc = -46.235399990081124
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -44.235192355025687
Ecorr = -2.000207635055437
Ekin_x = -0.000000000000000
Ekin_c = 1.387521572750625
Eeigen = -615.111544407055082
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000005635
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005