On Wed, 2012-06-20 at 17:46 +0200, Giovanni Pizzi wrote: > I was using the force_symmorphic flag of pw.x.
you shouldn't, unless you have a good reason to use it > I noticed that even when I provide an explicit list of k points > (e.g. with > K_POINTS crystal > or even > K_POINTS crystal_b > for a band structure) pw.x increases the number of k points. "force_symmorphic" just removes the symmetry operations having an associated fractional translation from the list of allowed symmetries. Any change in the number of k-points, if any, is a consequence of the reduced symmetry of the system. > Is this the intended behavior, or should the list of K points be > modified only for K_POINTS automatic? hard to say what the "intended" behavior is: there isn't any. That option was added (by me) in order to allow PWscf to produce data for other codes (don;t remember which ones) that do not implement nonsymmorphic symmetry groups. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
