Dear Stefano, that is indeed a very helpful point. Thanks a lot!
All the best, Carl-Friedrich Schön Von: Stefano Baroni<mailto:[email protected]> Gesendet: Mittwoch, 22. September 2021 11:59 An: Quantum ESPRESSO users Forum<mailto:[email protected]> Betreff: Re: [QE-users] Effective Mass Tensor unit-cell dependency On 22 Sep 2021, at 11:42, Schön, Carl-Friedrich <[email protected]<mailto:[email protected]>> wrote: Dear Pietro, I actually haven’t started thinking about which High Symmetry Points are comparable/identical going from one unit cell definition to the next. I was assuming that the Gamma Point (0,0,0) should be identical/equivalent no matter the representation of the unit cell. Not a fair assumption. The states at the gamma point of an 8-atom cell are equivalent to the union of the states at the Gamma and the three X points of a 2-atom cell. It has to be so, because the number of states at each k point must be proportional to the number of atom in the unit cell (by the way, this why the so-called "density of states” is actually a DOS per unit volume …). Hope this helps SB — Stefano Baroni - Trieste — http://stefano.baroni.me
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