[QE-users] Effective Mass Tensor unit-cell dependency

[Stefano Baroni]

> On 22 Sep 2021, at 11:42, Schön, Carl-Friedrich <schoen at physik.rwth-aachen.de> 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 <http://stefano.baroni.me/> 




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