The atomic LDA calculation of At
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Input file
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System.CurrentDirectory ./
System.Name At0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 85
max.ocupied.N 6
total.electron 85.0000
valence.electron 17.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9220
<<< 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 -3127.390274939572622
n= 2 l= 0 -531.818350030768806
n= 2 l= 1 -513.044242786586843
n= 3 l= 0 -129.035542288992020
n= 3 l= 1 -119.995013059376624
n= 3 l= 2 -103.060374835959884
n= 4 l= 0 -29.809514871203121
n= 4 l= 1 -25.778264150947183
n= 4 l= 2 -18.295162284836720
n= 4 l= 3 -8.063482662486407
n= 5 l= 0 -5.453383575033798
n= 5 l= 1 -4.027061346659734
n= 5 l= 2 -1.643757829006803
n= 6 l= 0 -0.560188815760706
n= 6 l= 1 -0.255453464629533
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Energies (Hartree) in all electron calculation
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Etot = -21261.555215041527603
Etot = Ekin + EHart + Exc + Eec
Ekin = 21254.968345478301741
EHart = 8414.956544295528138
Eec = -50556.606333889991866
Exc = -374.873770925365612
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -365.962288099598898
Ecorr = -8.911482825766714
Ekin_x = -0.000000000000000
Ekin_c = 6.586869563139510
Eeigen = -12969.360971200075880
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000086356
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004