The atomic LDA calculation of Pa
***************************************************
Input file
***************************************************
System.CurrentDirectory ./
System.Name Pa0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 91
max.ocupied.N 7
total.electron 91.0000
valence.electron 23.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9539
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-100
*****************************************************
Eigenvalues (Hartree) in all electron calculation
*****************************************************
n= 1 l= 0 -3606.333628472427669
n= 2 l= 0 -623.870431212498137
n= 2 l= 1 -603.470278120225164
n= 3 l= 0 -156.466742193521904
n= 3 l= 1 -146.485678465738650
n= 3 l= 2 -127.781168297855913
n= 4 l= 0 -39.064507520153152
n= 4 l= 1 -34.482929875535643
n= 4 l= 2 -25.933120786007013
n= 4 l= 3 -14.105746791388755
n= 5 l= 0 -8.463463175075199
n= 5 l= 1 -6.709820802208790
n= 5 l= 2 -3.659928616654990
n= 5 l= 3 -0.316812904183771
n= 6 l= 0 -1.287232317617341
n= 6 l= 1 -0.799756496688617
n= 6 l= 2 -0.142481495359459
n= 7 l= 0 -0.129653037929806
*****************************************************
Energies (Hartree) in all electron calculation
*****************************************************
Etot = -25001.291382161150199
Etot = Ekin + EHart + Exc + Eec
Ekin = 24994.200593523761516
EHart = 9743.171701118162864
Eec = -59321.169417867221785
Exc = -417.494258935852790
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -407.919609243351258
Ecorr = -9.574649692501533
Ekin_x = -0.000000000000000
Ekin_c = 7.090788637286332
Eeigen = -15394.920837809176333
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000102354
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004