The atomic LDA calculation of Ne
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Input file
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System.CurrentDirectory ./
System.Name Ne0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 10
max.ocupied.N 2
total.electron 10.0000
valence.electron 8.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 3162
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.80000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -30.305854691337903
n= 2 l= 0 -1.322808568300279
n= 2 l= 1 -0.498034131413137
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Energies (Hartree) in all electron calculation
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Etot = -128.233481269219684
Etot = Ekin + EHart + Exc + Eec
Ekin = 127.738666511437252
EHart = 65.726488328621796
Eec = -309.988206250025241
Exc = -11.710429859253490
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -10.967049215198406
Ecorr = -0.743380644055084
Ekin_x = -0.000000000000000
Ekin_c = 0.494814757781602
Eeigen = -66.245531307755183
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000830
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006