The atomic LDA calculation of Fr
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Input file
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System.CurrentDirectory ./
System.Name Fr0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 87
max.ocupied.N 7
total.electron 87.0000
valence.electron 19.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9327
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -3283.263398967913601
n= 2 l= 0 -561.730450358084883
n= 2 l= 1 -542.414240017223327
n= 3 l= 0 -137.959632499404610
n= 3 l= 1 -128.607135668170473
n= 3 l= 2 -111.085223477553765
n= 4 l= 0 -32.861013264150446
n= 4 l= 1 -28.648130808459006
n= 4 l= 2 -20.812461698331807
n= 4 l= 3 -10.050648424670486
n= 5 l= 0 -6.509516454202514
n= 5 l= 1 -4.973280567962865
n= 5 l= 2 -2.360990814127971
n= 6 l= 0 -0.841848471667954
n= 6 l= 1 -0.466197625132644
n= 7 l= 0 -0.076175952500026
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Energies (Hartree) in all electron calculation
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Etot = -22470.319654579534454
Etot = Ekin + EHart + Exc + Eec
Ekin = 22463.573808989669768
EHart = 8837.303928484369555
Eec = -53382.425798897613998
Exc = -388.771593155959779
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -379.651495155123685
Ecorr = -9.120098000836093
Ekin_x = -0.000000000000000
Ekin_c = 6.745845589772866
Eeigen = -13760.357641950560162
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000091820
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004