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, IISER,Pune -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121023/6eb5e339/attachment.html
