The atomic LDA calculation of Cl
***************************************************
Input file
***************************************************
System.CurrentDirectory ./
System.Name Cl0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 17
max.ocupied.N 3
total.electron 17.0000
valence.electron 7.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 4123
<<< 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-200
*****************************************************
Eigenvalues (Hartree) in all electron calculation
*****************************************************
n= 1 l= 0 -100.369228894121988
n= 2 l= 0 -9.187992901582176
n= 2 l= 1 -7.039982334517644
n= 3 l= 0 -0.754458370313697
n= 3 l= 1 -0.320379681174711
*****************************************************
Energies (Hartree) in all electron calculation
*****************************************************
Etot = -458.664179493755770
Etot = Ekin + EHart + Exc + Eec
Ekin = 457.758292959256032
EHart = 202.772336604528933
Eec = -1092.568992955678742
Exc = -26.625816101861993
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -25.294725472548154
Ecorr = -1.331090629313839
Ekin_x = -0.000000000000000
Ekin_c = 0.905886534497076
Eeigen = -264.465152745015139
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000002662
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006