[QE-users] Quantum ESPRESSO v.6.4.1

Lorenzo Paulatto paulatz at gmail.com
Tue Apr 9 09:34:38 CEST 2019


>   * A warning is issued if ibrav=0 is used for systems having symmetry.
>     If not properly done this may lead to strange problems with symmetry
>     detection and symmetrization. Lattice information should be used if
>     available.


Also, you can use the "cell2ibrav.x" and "scan_ibrav.py" codes from 
PW/tools to find ibrav from simple cell coordinates (they do not work if 
the cell has been rotated, but I'm working on that)

thank you Paolo

-- 
Lorenzo Paulatto - IMPMC/CNRS/SU Paris


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