The atomic LDA calculation of Hf
***************************************************
Input file
***************************************************
System.CurrentDirectory ./
System.Name Hf0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 72
max.ocupied.N 6
total.electron 72.0000
valence.electron 26.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8485
<<< 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
*****************************************************
Eigenvalues (Hartree) in all electron calculation
*****************************************************
n= 1 l= 0 -2210.651989080876431
n= 2 l= 0 -361.006526795656083
n= 2 l= 1 -345.687022591456434
n= 3 l= 0 -81.522811845113992
n= 3 l= 1 -74.452655982341050
n= 3 l= 2 -61.231443112465799
n= 4 l= 0 -15.883624942062242
n= 4 l= 1 -12.971211187768478
n= 4 l= 2 -7.676637678382538
n= 4 l= 3 -0.871574580243847
n= 5 l= 0 -2.049827708406395
n= 5 l= 1 -1.246441450673293
n= 5 l= 2 -0.143805187103058
n= 6 l= 0 -0.166465552853055
*****************************************************
Energies (Hartree) in all electron calculation
*****************************************************
Etot = -14317.493720174443823
Etot = Ekin + EHart + Exc + Eec
Ekin = 14312.076898631501790
EHart = 5760.587416075270356
Eec = -34104.629301047430729
Exc = -285.528733833785239
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -278.154553549162352
Ecorr = -7.374180284622887
Ekin_x = -0.000000000000000
Ekin_c = 5.416821542880858
Eeigen = -8650.276941529475273
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000061174
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004