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
