Dear QE users, I am looking for a suggestion regarding the calculation of the final energy/atom. Is it just the total energy divided by a total number of atoms/cell as declared in the SCF.in file. For instance, the total energy of Si crystal comes around -76.70988314 Ry with 8 atoms in the unit cell after a SCF calculation. So the final energy/atom will be -9.588 Ry. Please help me to understand.
-- Regards, Dr. Tanmoy Paul Post-doc Research Associate III Centre for Condensed Matter Sciences and Materials Science S N Bose National Centre for Basic Sciences Kolkata, India
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