The atomic LDA calculation of Tb
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Input file
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System.CurrentDirectory ./
System.Name Tb0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 65
max.ocupied.N 6
total.electron 65.0000
valence.electron 19.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8062
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.40000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -1785.331941598137889
n= 2 l= 0 -285.121012949292352
n= 2 l= 1 -271.590584919889494
n= 3 l= 0 -62.851563222445747
n= 3 l= 1 -56.785113301397317
n= 3 l= 2 -45.443863361659817
n= 4 l= 0 -12.120486026895912
n= 4 l= 1 -9.735637460545520
n= 4 l= 2 -5.467662009090575
n= 4 l= 3 -0.256311063085609
n= 5 l= 0 -1.513669128387197
n= 5 l= 1 -0.887230572109928
n= 6 l= 0 -0.131676946661990
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Energies (Hartree) in all electron calculation
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Etot = -11222.941974836316841
Etot = Ekin + EHart + Exc + Eec
Ekin = 11218.204347619442392
EHart = 4461.481518015412985
Eec = -26663.609132089347987
Exc = -239.018708381824229
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -232.528742185174385
Ecorr = -6.489966196649845
Ekin_x = -0.000000000000000
Ekin_c = 4.737627216825054
Eeigen = -6839.554150542570139
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000049395
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004