The atomic LDA calculation of La
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Input file
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System.CurrentDirectory ./
System.Name La0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 57
max.ocupied.N 6
total.electron 57.0000
valence.electron 11.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7550
<<< 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
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -1355.622446131445091
n= 2 l= 0 -209.831151075173704
n= 2 l= 1 -198.325243410073667
n= 3 l= 0 -44.856283489900474
n= 3 l= 1 -39.895838390439893
n= 3 l= 2 -30.626696365456753
n= 4 l= 0 -9.000542798200308
n= 4 l= 1 -7.167723894988256
n= 4 l= 2 -3.958010197719249
n= 5 l= 0 -1.324935932139875
n= 5 l= 1 -0.824497703149272
n= 5 l= 2 -0.141085285533521
n= 6 l= 0 -0.132233341300587
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Energies (Hartree) in all electron calculation
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Etot = -8217.575229831374951
Etot = Ekin + EHart + Exc + Eec
Ekin = 8213.607376360739858
EHart = 3215.018106922561838
Eec = -19455.494757833957440
Exc = -190.705955280719211
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -185.223470226164519
Ecorr = -5.482485054554691
Ekin_x = -0.000000000000000
Ekin_c = 3.967853470597752
Eeigen = -5064.803156845520143
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000037341
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005