The atomic LDA calculation of Nb
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Input file
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System.CurrentDirectory ./
System.Name Nb0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 41
max.ocupied.N 5
total.electron 41.0000
valence.electron 13.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6403
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.80000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -673.861853111580863
n= 2 l= 0 -92.847193370615489
n= 2 l= 1 -85.377907234381483
n= 3 l= 0 -15.497955683665375
n= 3 l= 1 -12.657122450717255
n= 3 l= 2 -7.444698432188175
n= 4 l= 0 -2.132735802370929
n= 4 l= 1 -1.341612082318071
n= 4 l= 2 -0.191011695359923
n= 5 l= 0 -0.170990138418707
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Energies (Hartree) in all electron calculation
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Etot = -3751.196670731219639
Etot = Ekin + EHart + Exc + Eec
Ekin = 3748.503700740780111
EHart = 1547.523042162315178
Eec = -8934.647350673311803
Exc = -112.576062961003124
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -108.806054872410375
Ecorr = -3.770008088592749
Ekin_x = -0.000000000000000
Ekin_c = 2.692969990421397
Eeigen = -2240.301326225765102
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000018131
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005