The atomic LDA calculation of Kr
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Input file
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System.CurrentDirectory ./
System.Name Kr0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 36
max.ocupied.N 4
total.electron 36.0000
valence.electron 8.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6000
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.70000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -509.982988594548926
n= 2 l= 0 -66.285952569106177
n= 2 l= 1 -60.017328450174853
n= 3 l= 0 -9.315191956052863
n= 3 l= 1 -7.086634264373426
n= 3 l= 2 -3.074108961488359
n= 4 l= 0 -0.820574105444913
n= 4 l= 1 -0.346340381582316
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Energies (Hartree) in all electron calculation
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Etot = -2750.147940420551312
Etot = Ekin + EHart + Exc + Eec
Ekin = 2747.813141112580263
EHart = 1171.723687580527298
Eec = -6577.865760399855215
Exc = -91.819008713803658
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -88.536058374967016
Ecorr = -3.282950338836643
Ekin_x = -0.000000000000000
Ekin_c = 2.334799307957788
Eeigen = -1608.252322641972916
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000013262
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005