The atomic LDA calculation of Er
***************************************************
Input file
***************************************************
System.CurrentDirectory ./
System.Name Er0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 68
max.ocupied.N 6
total.electron 68.0000
valence.electron 22.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8246
<<< 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 -1961.799175792751029
n= 2 l= 0 -316.310631523113319
n= 2 l= 1 -302.018270004861201
n= 3 l= 0 -70.310142422706487
n= 3 l= 1 -63.818655471691797
n= 3 l= 2 -51.682149245118261
n= 4 l= 0 -13.423547026115568
n= 4 l= 1 -10.819573718855988
n= 4 l= 2 -6.127443335428414
n= 4 l= 3 -0.278576731427632
n= 5 l= 0 -1.616073172891200
n= 5 l= 1 -0.935201752344514
n= 6 l= 0 -0.134905078367869
*****************************************************
Energies (Hartree) in all electron calculation
*****************************************************
Etot = -12494.718303924177073
Etot = Ekin + EHart + Exc + Eec
Ekin = 12489.682400737648219
EHart = 5005.110001651043542
Eec = -29730.765703042763823
Exc = -258.745003270105012
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -251.867536189204450
Ecorr = -6.877467080900562
Ekin_x = -0.000000000000000
Ekin_c = 5.035903186474542
Eeigen = -7574.178002301010270
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000054314
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004