The atomic LDA calculation of Nd
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Input file
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System.CurrentDirectory ./
System.Name Nd0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 60
max.ocupied.N 6
total.electron 60.0000
valence.electron 14.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7746
<<< 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 -1509.698955289002940
n= 2 l= 0 -236.613571998299254
n= 2 l= 1 -224.351816127092913
n= 3 l= 0 -51.161262789259605
n= 3 l= 1 -45.791219169952011
n= 3 l= 2 -35.754515035882333
n= 4 l= 0 -10.000891419431487
n= 4 l= 1 -7.967819742988839
n= 4 l= 2 -4.377026748441912
n= 4 l= 3 -0.179508613724509
n= 5 l= 0 -1.334934418326915
n= 5 l= 1 -0.798502952089394
n= 6 l= 0 -0.125795702183675
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Energies (Hartree) in all electron calculation
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Etot = -9280.311036751401412
Etot = Ekin + EHart + Exc + Eec
Ekin = 9276.054439475243527
EHart = 3654.948012138302919
Eec = -22003.064694476465073
Exc = -208.248793888482788
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -202.387761753907983
Ecorr = -5.861032134574805
Ekin_x = -0.000000000000000
Ekin_c = 4.256597276115855
Eeigen = -5693.360423483887184
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000042029
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005