The atomic HF calculation of Kr
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Input file
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System.CurrentDirectory ./
System.Name Kr
<<< Calculation type >>>
eq.type sch
calc.type FEMHF
xc.type HF
<<< Atom >>>
AtomSpecies 36
max.ocupied.N 4
total.electron 36.0000
valence.electron 8.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 2400
<<< SCF >>>
scf.maxIter 50
scf.Mixing.Type Pulay
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.70000
scf.criterion 1.000e-30
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Eigenvalues (Hartree) in the all electron calculation
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n= 1 l= 0 -520.165468109369355
n= 2 l= 0 -69.903082187644598
n= 2 l= 1 -63.009785323900793
n= 3 l= 0 -10.849466446010331
n= 3 l= 1 -8.331501392218503
n= 3 l= 2 -3.825234305400382
n= 4 l= 0 -1.152935118807937
n= 4 l= 1 -0.524186681026726
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Energies (Hartree) in the all electron calculation
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Etot = -2752.054977344517627
Etot = Ekin + EHart + Exc + Eec
Ekin = 2752.054977341342673
EHart = 1172.323886187457260
Eec = -6582.577844869833559
Exc = -93.855996003484001
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -93.855996003484001
Ecorr = 0.000000000000000
Ekin_x = 0.000000000000000
Ekin_c = 0.000000000000000
Eeigen = -1673.587087160544400
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000003174954
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000001154