The atomic LDA calculation of V
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Input file
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System.CurrentDirectory ./
System.Name V0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 23
max.ocupied.N 4
total.electron 23.0000
valence.electron 13.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 4796
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.50000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -195.224014009781926
n= 2 l= 0 -21.815345668164592
n= 2 l= 1 -18.435189214641778
n= 3 l= 0 -2.526903637728429
n= 3 l= 1 -1.610515589025393
n= 3 l= 2 -0.204634354131195
n= 4 l= 0 -0.175968529749966
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Energies (Hartree) in all electron calculation
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Etot = -941.678904315931602
Etot = Ekin + EHart + Exc + Eec
Ekin = 940.377057167968432
EHart = 395.162963307878160
Eec = -2234.347113942241160
Exc = -42.871810849537033
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -40.987747872241370
Ecorr = -1.884062977295664
Ekin_x = -0.000000000000000
Ekin_c = 1.301847147958090
Eeigen = -560.372595575246441
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000005080
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005