The atomic LDA calculation of Cf
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Input file
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System.CurrentDirectory ./
System.Name Cf0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 98
max.ocupied.N 7
total.electron 98.0000
valence.electron 20.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9899
<<< 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 -4207.095683739251395
n= 2 l= 0 -739.079299317078981
n= 2 l= 1 -716.789714036669007
n= 3 l= 0 -189.987637343928904
n= 3 l= 1 -178.891301692489821
n= 3 l= 2 -158.090480868245444
n= 4 l= 0 -49.326469198335819
n= 4 l= 1 -44.084645532423697
n= 4 l= 2 -34.258944123328482
n= 4 l= 3 -20.537045825653702
n= 5 l= 0 -10.669702533203425
n= 5 l= 1 -8.554468383859791
n= 5 l= 2 -4.807896332487786
n= 5 l= 3 -0.451876921638349
n= 6 l= 0 -1.400209596235347
n= 6 l= 1 -0.830557460252777
n= 7 l= 0 -0.125698132379622
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Energies (Hartree) in all electron calculation
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Etot = -29811.272201377971554
Etot = Ekin + EHart + Exc + Eec
Ekin = 29803.479256824711323
EHart = 11612.264136028019357
Eec = -70754.594406613971387
Exc = -472.421187616730849
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -461.935923457451681
Ecorr = -10.485264159279168
Ekin_x = -0.000000000000000
Ekin_c = 7.792944553140572
Eeigen = -18353.884146371149985
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000119659
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004