The atomic LDA calculation of Co
***************************************************
Input file
***************************************************
System.CurrentDirectory ./
System.Name Co0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 27
max.ocupied.N 4
total.electron 27.0000
valence.electron 15.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5196
<<< 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 -275.616638525674749
n= 2 l= 0 -32.379758426636226
n= 2 l= 1 -28.152095362469892
n= 3 l= 0 -3.651811634412240
n= 3 l= 1 -2.388284903606157
n= 3 l= 2 -0.322368032111144
n= 4 l= 0 -0.204496929916503
*****************************************************
Energies (Hartree) in all electron calculation
*****************************************************
Etot = -1380.091264206788740
Etot = Ekin + EHart + Exc + Eec
Ekin = 1378.468819265634949
EHart = 589.169215573185173
Eec = -3291.260193441731705
Exc = -56.469105603877156
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -54.149244511808788
Ecorr = -2.319861092068368
Ekin_x = -0.000000000000000
Ekin_c = 1.622444941146458
Eeigen = -809.204268854513735
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000007333
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005