The atomic LDA calculation of Sr
***************************************************
Input file
***************************************************
System.CurrentDirectory ./
System.Name Sr0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 38
max.ocupied.N 5
total.electron 38.0000
valence.electron 10.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6164
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.60000
scf.criterion 1.000e-100
*****************************************************
Eigenvalues (Hartree) in all electron calculation
*****************************************************
n= 1 l= 0 -572.870168922360544
n= 2 l= 0 -76.491822838847633
n= 2 l= 1 -69.745940996791047
n= 3 l= 0 -11.771585082514134
n= 3 l= 1 -9.301863512281333
n= 3 l= 2 -4.813497944847857
n= 4 l= 0 -1.455317578160748
n= 4 l= 1 -0.844488594197865
n= 5 l= 0 -0.131792793737637
*****************************************************
Energies (Hartree) in all electron calculation
*****************************************************
Etot = -3129.453161377094285
Etot = Ekin + EHart + Exc + Eec
Ekin = 3126.990705640990985
EHart = 1308.954371075977390
Eec = -7465.641815763300998
Exc = -99.756422330761661
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -96.300078538036682
Ecorr = -3.456343792724979
Ekin_x = -0.000000000000000
Ekin_c = 2.462455736087826
Eeigen = -1852.930112499341435
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000015475
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005