The atomic LDA calculation of I
***************************************************
Input file
***************************************************
System.CurrentDirectory ./
System.Name I0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type GGA
<<< Atom >>>
AtomSpecies 53
max.ocupied.N 5
total.electron 53.0000
valence.electron 17.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7280
<<< 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 -1161.787046433812089
n= 2 l= 0 -175.073804217811649
n= 2 l= 1 -164.603788466667555
n= 3 l= 0 -35.243350746213256
n= 3 l= 1 -30.831091987626148
n= 3 l= 2 -22.600693080631595
n= 4 l= 0 -6.115811067436006
n= 4 l= 1 -4.572522337547394
n= 4 l= 2 -1.938178868611082
n= 5 l= 0 -0.596339268705003
n= 5 l= 1 -0.267904142196627
*****************************************************
Energies (Hartree) in all electron calculation
*****************************************************
Etot = -6914.773091842670897
Etot = Ekin + EHart + Exc + Eec
Ekin = 6911.095908770065222
EHart = 2766.012732587236533
Eec = -16421.269546626463915
Exc = -170.612186573508738
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -165.521194816823875
Ecorr = -5.090991756684863
Ekin_x = -0.000000000000000
Ekin_c = 3.677183072574271
Eeigen = -4204.405360422412490
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000031404
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005