On 04/08/2011 01:35 PM, sonu kumar wrote: > Respected Prof. Stefano de Gironcoli and QE users, > >> Are the symmetry operations determined in the two systems the same ? > Yes. > >> because there is a symmetry reason. >> like a mirror plane or something ... > Na(H) and F have D3d , C3v site sym resp. so, i guess, Na(H) should have diagonal Z* while F could have off diagonal one and could be non-symmetric ...
stefano >> If your symmetry allows the born effective charge to be non zero they >> will, much or little depending on the details of the system. > NaHF2 is mainly ionic than CuAlO2, so one may expect to have differences > in born-effective charges. > > Thank you very much. > > with regards, > Sonu > IITD > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110408/fb26c1d6/attachment.htm
