[Pw_forum] Pw_forum Digest, Vol 64, Issue 56

N H Joshi niharikaj at students.iiserpune.ac.in
Tue Oct 23 15:05:32 CEST 2012

Dear  Paolo Sir,
Thank you for your suggestion. It works by rotating the system.

> Interesting. The previous symmetry-searching algorithm
> (v.4.3.2 and earlier) used to distinguish between
> hexagonal and all other lattices. The current one
> (v.5.0 and later) is basically the same but makes
> the same checks for all lattices. Unfortunately it
> is confused by your rather peculiar setting for the
> hexagonal lattice: one axis along the z axis (and this
> is ok), one along (110), one forming a 15 degrees angle
> with the x axis. The previous algorithm finds only 12
> symmetries (instead of 24). The current one performs
> better, since it finds 16, but unfortunately they do
> not form a group, unlike the old 12. This will be fixed
> sooner or later, but for the time being the only
> solution is to rotate your system (nosym=.true. will
> not do the job: it disables symmetries after the
> lattice symmetries have been found., i.e. too late).
> P.

Niharika Joshi
Project student,
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