[QE-users] Using symmetry in input structure description

Husak Michal Michal.Husak at vscht.cz
Sat Dec 5 11:13:13 CET 2020


Hi

I have a question to QE developers.

The Material Cloud as well as BURAI gui generate QE files without
information about the cell centering (Bravais lattic).
As the result QE calculates with 2-4x more atoms than neccesary in
the corresponding primitive non-centered unit cell ...

Does it realy work in this way = enormous waste of computational time ?

Or does QE identify internaly the F,I,A,C,B cenration and utilize this information ?

What about k-points ? Are they reduced based on symmetry when no symmery is given in input ?

Michal


More information about the users mailing list