The atomic LDA calculation of Bk
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Input file
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System.CurrentDirectory ./
System.Name Bk0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 97
max.ocupied.N 7
total.electron 97.0000
valence.electron 19.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9849
<<< 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 -4118.409517233023232
n= 2 l= 0 -722.005913821759005
n= 2 l= 1 -699.986887412292505
n= 3 l= 0 -184.993177623209493
n= 3 l= 1 -174.057575489962351
n= 3 l= 2 -153.558899654337391
n= 4 l= 0 -47.790970566585677
n= 4 l= 1 -42.644584708035714
n= 4 l= 2 -33.003064551824415
n= 4 l= 3 -19.553743288942242
n= 5 l= 0 -10.335971872868104
n= 5 l= 1 -8.272684459805552
n= 5 l= 2 -4.626156002987102
n= 5 l= 3 -0.417122161912404
n= 6 l= 0 -1.374989290442723
n= 6 l= 1 -0.818295036113258
n= 7 l= 0 -0.124929417157201
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Energies (Hartree) in all electron calculation
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Etot = -29093.932596472553559
Etot = Ekin + EHart + Exc + Eec
Ekin = 29086.240893740196423
EHart = 11332.017480104214428
Eec = -69047.828187046025576
Exc = -464.362783270938831
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -454.008472729672954
Ecorr = -10.354310541265877
Ekin_x = -0.000000000000000
Ekin_c = 7.691702732239623
Eeigen = -17914.138809881239263
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000117513
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004