The atomic LDA calculation of Cm
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Input file
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System.CurrentDirectory ./
System.Name Cm0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 96
max.ocupied.N 7
total.electron 96.0000
valence.electron 18.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9798
<<< 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 -4030.882791635238221
n= 2 l= 0 -705.353822923143905
n= 2 l= 1 -683.602744500344426
n= 3 l= 0 -180.294269425993987
n= 3 l= 1 -169.518570011314593
n= 3 l= 2 -149.320244498814341
n= 4 l= 0 -46.500886550818844
n= 4 l= 1 -41.449538909248072
n= 4 l= 2 -31.991695725129287
n= 4 l= 3 -18.815910155206855
n= 5 l= 0 -10.219219661505290
n= 5 l= 1 -8.205169815335153
n= 5 l= 2 -4.650648334693799
n= 5 l= 3 -0.549853200442485
n= 6 l= 0 -1.459119471613544
n= 6 l= 1 -0.897305427907859
n= 6 l= 2 -0.140801364646923
n= 7 l= 0 -0.135572764687052
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Energies (Hartree) in all electron calculation
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Etot = -28386.409235914105704
Etot = Ekin + EHart + Exc + Eec
Ekin = 28378.829621846232794
EHart = 11037.124763333585297
Eec = -67346.328209633976591
Exc = -456.035411459947200
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -445.824689466531744
Ecorr = -10.210721993415456
Ekin_x = -0.000000000000000
Ekin_c = 7.579614067758618
Eeigen = -17498.769738377916870
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000114294
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004