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.hu...@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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users >
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