The atomic LDA calculation of O
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Input file
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System.CurrentDirectory ./
System.Name O0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 8
max.ocupied.N 2
total.electron 8.0000
valence.electron 6.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 2828
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.20000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -18.758244880268173
n= 2 l= 0 -0.871362139464033
n= 2 l= 1 -0.338380782614634
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Energies (Hartree) in all electron calculation
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Etot = -74.473076804685389
Etot = Ekin + EHart + Exc + Eec
Ekin = 74.116881355493249
EHart = 36.331101804706306
Eec = -177.152578005861716
Exc = -7.768481959023228
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -7.220142726104091
Ecorr = -0.548339232919137
Ekin_x = -0.000000000000000
Ekin_c = 0.356195449191636
Eeigen = -40.612737169922950
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000503
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000007