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<div>Hello,</div>
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<div>I want to ask how the one-electron contribution is calculated in the report of the total energy after an scf calculation. I think my question amounts to asking: "what are the energies that are being used for the one-electron orbitals which when summed
over with the correct occupancy give the one-electron contribution". My question was motivated by noticing that the band energies are given in eV and that summing over their values couldn't possibly give the sum total of the one-electron contribution that
is given in Ry. (I checked this by integrating over the total density of states). It seems likely to me that the orbital energies are being referenced differently and that this is what causes the mismatch.</div>
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<div>I appreciate your help and explanation of my question</div>
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<div style="font-size: 13.3333px; background-color: white;"><font face="arial,sans-serif" size="1" color="#222222"><span style="font-size: 12.79px;">Thank you for your help,</span></font></div>
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<div style="font-size: 13.3333px; background-color: white;"><font face="arial,sans-serif" size="1" color="#222222"><span style="font-size: 12.79px;">Daniel Dumett Torres</span></font></div>
<div style="font-size: 13.3333px; background-color: white;"><font face="arial,sans-serif" size="1" color="#222222"><span style="font-size: 12.79px;">Graduate Student at the University of Illinois at Urbana-Champaign </span></font></div>
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