The atomic LDA calculation of Es
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Input file
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System.CurrentDirectory ./
System.Name Es0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 99
max.ocupied.N 7
total.electron 99.0000
valence.electron 21.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9950
<<< 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 -4296.728969798496602
n= 2 l= 0 -756.350030978466580
n= 2 l= 1 -733.789768300021351
n= 3 l= 0 -195.042655591586587
n= 3 l= 1 -183.785135776470602
n= 3 l= 2 -162.681315916815862
n= 4 l= 0 -50.877381732517893
n= 4 l= 1 -45.539762458800868
n= 4 l= 2 -35.529246648204558
n= 4 l= 3 -21.533988263306786
n= 5 l= 0 -11.002384042528400
n= 5 l= 1 -8.835140533205056
n= 5 l= 2 -4.988484870603023
n= 5 l= 3 -0.485957793087529
n= 6 l= 0 -1.424590430509163
n= 6 l= 1 -0.842181680442099
n= 7 l= 0 -0.126445659900218
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Energies (Hartree) in all electron calculation
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Etot = -30538.825081514841019
Etot = Ekin + EHart + Exc + Eec
Ekin = 30530.930222530412340
EHart = 11897.712291452930262
Eec = -72486.905022515179596
Exc = -480.562572983004029
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -469.945641649480990
Ecorr = -10.616931333523040
Ekin_x = -0.000000000000000
Ekin_c = 7.894858984303595
Eeigen = -18798.668694728142993
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000125087
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004