The atomic LDA calculation of N
***************************************************
Input file
***************************************************
System.CurrentDirectory ./
System.Name N0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 7
max.ocupied.N 2
total.electron 7.0000
valence.electron 5.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 2646
<<< 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
*****************************************************
Eigenvalues (Hartree) in all electron calculation
*****************************************************
n= 1 l= 0 -14.011501184024262
n= 2 l= 0 -0.676150748978420
n= 2 l= 1 -0.266296698233053
*****************************************************
Energies (Hartree) in all electron calculation
*****************************************************
Etot = -54.025016139555536
Etot = Ekin + EHart + Exc + Eec
Ekin = 53.731726690798047
EHart = 25.799845474994042
Eec = -127.416228968161434
Exc = -6.140359337186191
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -5.682538886055119
Ecorr = -0.457820451131072
Ekin_x = -0.000000000000000
Ekin_c = 0.293289448757106
Eeigen = -30.174193960704523
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000383
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000007