The atomic LDA calculation of Ar
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Input file
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System.CurrentDirectory ./
System.Name Ar0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 18
max.ocupied.N 3
total.electron 18.0000
valence.electron 8.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 4243
<<< 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 -113.800133533572800
n= 2 l= 0 -10.794172240024090
n= 2 l= 1 -8.443439083504505
n= 3 l= 0 -0.883383899047706
n= 3 l= 1 -0.382329940513928
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Energies (Hartree) in all electron calculation
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Etot = -525.946194919309311
Etot = Ekin + EHart + Exc + Eec
Ekin = 524.969812042938772
EHart = 231.458123358544119
Eec = -1253.131981658520950
Exc = -29.242148662271252
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -27.812504602468677
Ecorr = -1.429644059802574
Ekin_x = -0.000000000000000
Ekin_c = 0.976382876367599
Eeigen = -303.909993489399789
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000002939
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006