[QE-users] Using symmetry in input structure description

[Lorenzo Paulatto]

Hello Michal,
the pw.x code always uses symmetry to reduce the number of k-points, never
to reduce the number of atoms. Whatever it does, it profusely writes to
output (especially if you set verbosity='high'.

regards

-- 
Lorenzo Paulatto

On Sat, 5 Dec 2020, 11:13 Husak Michal, <Michal.Husak at vscht.cz> wrote:

> 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
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