The atomic LDA calculation of Am
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Input file
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System.CurrentDirectory ./
System.Name Am0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 95
max.ocupied.N 7
total.electron 95.0000
valence.electron 17.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9747
<<< 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 -3943.877236365477650
n= 2 l= 0 -688.449799813529901
n= 2 l= 1 -666.971548689668604
n= 3 l= 0 -175.184400810929563
n= 3 l= 1 -164.568911772161694
n= 3 l= 2 -144.671976184505824
n= 4 l= 0 -44.764579011411592
n= 4 l= 1 -39.807978826477685
n= 4 l= 2 -30.532912706504257
n= 4 l= 3 -17.626494959037307
n= 5 l= 0 -9.663604270685129
n= 5 l= 1 -7.704132826623112
n= 5 l= 2 -4.257886872873992
n= 5 l= 3 -0.345300594148715
n= 6 l= 0 -1.321421362530431
n= 6 l= 1 -0.791414690112614
n= 7 l= 0 -0.123312226341155
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Energies (Hartree) in all electron calculation
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Etot = -27689.683485565244132
Etot = Ekin + EHart + Exc + Eec
Ekin = 27682.192118907432924
EHart = 10787.036320471545458
Eec = -65710.416794238188132
Exc = -448.495130706034379
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -438.400439618952045
Ecorr = -10.094691087082335
Ekin_x = -0.000000000000000
Ekin_c = 7.491366657697539
Eeigen = -17049.648419776477136
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000113673
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004