The atomic LDA calculation of Tm
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Input file
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System.CurrentDirectory ./
System.Name Tm0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 69
max.ocupied.N 6
total.electron 69.0000
valence.electron 23.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8307
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.20000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -2022.471607461480358
n= 2 l= 0 -327.057120593491443
n= 2 l= 1 -312.510608366825004
n= 3 l= 0 -72.873752725685150
n= 3 l= 1 -66.239338383581891
n= 3 l= 2 -53.835494155323571
n= 4 l= 0 -13.865664741743601
n= 4 l= 1 -11.187151282604423
n= 4 l= 2 -6.350306920155180
n= 4 l= 3 -0.283119743287529
n= 5 l= 0 -1.649989673064682
n= 5 l= 1 -0.950747981088233
n= 6 l= 0 -0.135952656886859
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Energies (Hartree) in all electron calculation
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Etot = -12936.786493786302946
Etot = Ekin + EHart + Exc + Eec
Ekin = 12931.649733894516421
EHart = 5196.611121052189044
Eec = -30799.515249423136726
Exc = -265.532099309871686
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -258.523971996588311
Ecorr = -7.008127313283375
Ekin_x = -0.000000000000000
Ekin_c = 5.136759891732325
Eeigen = -7826.973819206826868
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000054200
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004