The atomic LDA calculation of Fm
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Input file
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System.CurrentDirectory ./
System.Name Fm0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 100
max.ocupied.N 7
total.electron 100.0000
valence.electron 22.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 10000
<<< SCF >>>
scf.maxIter 400
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 -4387.309622906447439
n= 2 l= 0 -773.818369778074297
n= 2 l= 1 -750.987308965096382
n= 3 l= 0 -200.158523756611919
n= 3 l= 1 -188.739369876535908
n= 3 l= 2 -167.331694655140032
n= 4 l= 0 -52.444024660716729
n= 4 l= 1 -47.010255519520746
n= 4 l= 2 -36.814293613000200
n= 4 l= 3 -22.544869243700450
n= 5 l= 0 -11.334358941293795
n= 5 l= 1 -9.115020171569299
n= 5 l= 2 -5.168176128297498
n= 5 l= 3 -0.519418458193667
n= 6 l= 0 -1.448245811162783
n= 6 l= 1 -0.853249580070154
n= 7 l= 0 -0.127174730717681
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Energies (Hartree) in all electron calculation
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Etot = -31276.643389519979028
Etot = Ekin + EHart + Exc + Eec
Ekin = 31268.645970009867247
EHart = 12188.391879198122800
Eec = -74244.894248019615674
Exc = -488.786990708353399
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -478.037708585799345
Ecorr = -10.749282122554054
Ekin_x = -0.000000000000000
Ekin_c = 7.997419509986359
Eeigen = -19248.514700721311844
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000125418
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004