[Pw_forum] one-electron contribution to the total energy

Dumett Torres, Daniel dumettt2 at illinois.edu
Tue May 24 23:39:24 CEST 2016


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.

I appreciate your help and explanation of my question

Thank you for your help,

Daniel Dumett Torres
Graduate Student at the University of Illinois at Urbana-Champaign
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