The atomic LDA calculation of Ta
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Input file
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System.CurrentDirectory ./
System.Name Ta0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 73
max.ocupied.N 6
total.electron 73.0000
valence.electron 27.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8544
<<< 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 -2275.371386302089868
n= 2 l= 0 -372.828724352938699
n= 2 l= 1 -357.248333942014525
n= 3 l= 0 -84.658467584451648
n= 3 l= 1 -77.440941634976822
n= 3 l= 2 -63.942520895426213
n= 4 l= 0 -16.713336634213013
n= 4 l= 1 -13.719810459665886
n= 4 l= 2 -8.265847883443103
n= 4 l= 3 -1.199346909578598
n= 5 l= 0 -2.223806892872350
n= 5 l= 1 -1.376530354246372
n= 5 l= 2 -0.182463932695207
n= 6 l= 0 -0.174814142372742
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Energies (Hartree) in all electron calculation
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Etot = -14795.884201835158820
Etot = Ekin + EHart + Exc + Eec
Ekin = 14790.376450343584212
EHart = 5949.357664885982516
Eec = -35243.460056968211614
Exc = -292.158260096513932
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -284.664524770454771
Ecorr = -7.493735326059162
Ekin_x = -0.000000000000000
Ekin_c = 5.507751491513170
Eeigen = -8942.076706484177426
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000061439
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004