The atomic LDA calculation of Po
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Input file
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System.CurrentDirectory ./
System.Name Po0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 84
max.ocupied.N 6
total.electron 84.0000
valence.electron 22.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9165
<<< 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
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -3050.988415794702651
n= 2 l= 0 -517.275843280250697
n= 2 l= 1 -498.771919786109412
n= 3 l= 0 -124.783683325857922
n= 3 l= 1 -115.898384385904986
n= 3 l= 2 -99.256068015418130
n= 4 l= 0 -28.422539820400898
n= 4 l= 1 -24.481337328561206
n= 4 l= 2 -17.173307224006025
n= 4 l= 3 -7.206499603945291
n= 5 l= 0 -5.027447436995690
n= 5 l= 1 -3.655381806297334
n= 5 l= 2 -1.386458405793330
n= 6 l= 0 -0.493527738649068
n= 6 l= 1 -0.217888665066818
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Energies (Hartree) in all electron calculation
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Etot = -20671.256539417278880
Etot = Ekin + EHart + Exc + Eec
Ekin = 20664.756106516487824
EHart = 8200.970137918638263
Eec = -49169.103734839740728
Exc = -367.879049012664240
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -359.081907741764534
Ecorr = -8.797141270899706
Ekin_x = -0.000000000000000
Ekin_c = 6.500432900707387
Eeigen = -12590.745940202627675
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000083670
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004