Please check the troubleshooting section of the user guide at the point: pw.x doesn?t ?nd all the symmetries you expected
Hope this helps. Andrea On Wed, 2008-03-26 at 13:51 +0530, Munima Bora Sahariah wrote: > > Dear PWscf users, > > I am doing some phonon calculations in a wurtzite material having space > group P6_3 mc (186). Typically, for this structure, we should get 12 > phonon branches grouped into the 2E_2 + 2E_1 + 2A_1 + 2B_1 irreducible > representation at gamma point. However in my phonon output file, I get 8 > phonon modes which are marked as A' and rest 4 as A'' which fall into > some other point groups. I am using espresso-3.2.3. > > Could anyone please explain what is going wrong? Moreover I would like to > know how one can determine the symmetry labels of a given phonon mode from > the pwscf outputs without using the standard symmetry analizer included in > espresso-3.2 onwards. > > I am new to this pwscf code and to phonon calculations as well. So I > would highly appreciate some elaborate suggestion/explanation in this > matter. > > Thanks > > > > > _____________________________ > Dr. Munima B. Sahariah > PI, DST Fast Track Project > IASST, Guwahati > Assam, INDIA > > > ----------------------------------------------------------------------------------- > This email was sent from IIT Guwahati Webmail. If you are not the intended > recipient, please contact the sender by email and delete all copies; your > cooperation in this regard is appreciated. > http://www.iitg.ac.in > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34014 Trieste (Italy) e-mail: dalcorso at sissa.it
