The atomic LDA calculation of Rb
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Input file
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System.CurrentDirectory ./
System.Name Rb0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 37
max.ocupied.N 5
total.electron 37.0000
valence.electron 9.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6083
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.60000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -540.957115029131702
n= 2 l= 0 -71.291202255726352
n= 2 l= 1 -64.784677821693710
n= 3 l= 0 -10.513860899898424
n= 3 l= 1 -8.165415978938909
n= 3 l= 2 -3.915508524582832
n= 4 l= 0 -1.135050986308957
n= 4 l= 1 -0.592170394888201
n= 5 l= 0 -0.085374933404889
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Energies (Hartree) in all electron calculation
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Etot = -2936.337293343241828
Etot = Ekin + EHart + Exc + Eec
Ekin = 2933.940453421156693
EHart = 1239.168863266973236
Eec = -7013.689549254639742
Exc = -95.757060776732016
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -92.390686147963254
Ecorr = -3.366374628768762
Ekin_x = -0.000000000000000
Ekin_c = 2.396839922070901
Eeigen = -1728.288503694489009
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000014234
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005