The atomic LDA calculation of F
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Input file
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System.CurrentDirectory ./
System.Name F0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 9
max.ocupied.N 2
total.electron 9.0000
valence.electron 7.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 3000
<<< 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 -24.189391137918811
n= 2 l= 0 -1.086858685788730
n= 2 l= 1 -0.415606105555661
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Energies (Hartree) in all electron calculation
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Etot = -99.099648108597361
Etot = Ekin + EHart + Exc + Eec
Ekin = 98.676131171968288
EHart = 49.535385279467342
Eec = -237.688845585214496
Exc = -9.622318974818495
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -8.978614150117634
Ecorr = -0.643704824700861
Ekin_x = -0.000000000000000
Ekin_c = 0.423516936628419
Eeigen = -52.630530175193387
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000655
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000007