The atomic LDA calculation of Sn
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Input file
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System.CurrentDirectory ./
System.Name Sn0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type GGA
<<< Atom >>>
AtomSpecies 50
max.ocupied.N 5
total.electron 50.0000
valence.electron 14.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7071
<<< 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 -1026.762168548626374
n= 2 l= 0 -151.523991485047426
n= 2 l= 1 -141.821092801822743
n= 3 l= 0 -29.125969380241497
n= 3 l= 1 -25.117912912871485
n= 3 l= 2 -17.657276094036780
n= 4 l= 0 -4.546334923638192
n= 4 l= 1 -3.211997659219378
n= 4 l= 2 -1.004951766294124
n= 5 l= 0 -0.369349156403540
n= 5 l= 1 -0.144449610324365
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Energies (Hartree) in all electron calculation
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Etot = -6019.953352891047214
Etot = Ekin + EHart + Exc + Eec
Ekin = 6016.512429832661664
EHart = 2438.225985447399633
Eec = -14319.014472277632972
Exc = -155.677295893475540
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -150.905116533518283
Ecorr = -4.772179359957257
Ekin_x = -0.000000000000000
Ekin_c = 3.440923058357642
Eeigen = -3632.472825055353462
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000027907
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005