The atomic LDA calculation of Ba
***************************************************
Input file
***************************************************
System.CurrentDirectory ./
System.Name Ba0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 56
max.ocupied.N 6
total.electron 56.0000
valence.electron 10.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7483
<<< 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 -1305.743258124746367
n= 2 l= 0 -200.844443886650312
n= 2 l= 1 -189.598482737737352
n= 3 l= 0 -42.359434386751632
n= 3 l= 1 -37.536930709562406
n= 3 l= 2 -28.528933317371397
n= 4 l= 0 -8.257060828630746
n= 4 l= 1 -6.497622582952998
n= 4 l= 2 -3.432441511251570
n= 5 l= 0 -1.157158990152488
n= 5 l= 1 -0.698605071819557
n= 6 l= 0 -0.118967077114788
*****************************************************
Energies (Hartree) in all electron calculation
*****************************************************
Etot = -7880.111578015183118
Etot = Ekin + EHart + Exc + Eec
Ekin = 7876.220133563465331
EHart = 3098.114583145464088
Eec = -18668.853110421318853
Exc = -185.593184302793685
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -180.214254610760014
Ecorr = -5.378929692033671
Ekin_x = -0.000000000000000
Ekin_c = 3.891444451682120
Eeigen = -4842.564241486756207
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000035667
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005