Sorry, I assumed you are trying to calculate elph.
-----Original Messages----- From: "Peng Tao" <ptao...@imr.ac.cn> Sent Time: Monday, July 16, 2012 To: "PWSCF Forum" <pw_forum at pwscf.org> Cc: Subject: Re: [Pw_forum] q not allowed when running q2r.x Where is the "elph=.true." ? No elph means no q in la2F run. > -----Original Messages----- > From: "\"Alejandro R?bola\"" <arebol2 at uic.edu> > Sent Time: Monday, July 16, 2012 > To: pw_forum at pwscf.org > Cc: > Subject: [Pw_forum] q not allowed when running q2r.x > > Dear all, > > I'm trying to calculate the phonon dispersion for STO. I ran successfully > the ph.x code for a grid of q points. Then I'm trying to get the force > constants in real space by using the q2r.x code, but I keep getting the > following error: > > from init : error # 1 > q not allowed > > First I thought it was due to some problem with the recovery mode, my > calculation had been interrupted and then resumed, but then I ran a full > calculation, and I got the same error when running q2r.x. I'm using the > 4.3.2 version. > The phonon input card I'm using is: > > phonons of STO > &inputph > tr2_ph=1.0d-14, > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=87.62, > amass(2)=47.867, > amass(3)=15.9994, > epsil=.true. > prefix='sto', > fildyn='sto.dyn', > / > > This runs successfully. > The input for the q2r.x code is simply: > > &input > fildyn='sto.dyn', zasr='simple', flfrc='sto.fc' > / > > and then I get the "q not allowed" message. > > Does anybody know what the problem could be? > > Thank you in advance, > > Alejandro > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ------------------------------------------------------------------- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ------------------------------------------------------------------- -- ------------------------------------------------------------------- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/2cd781c0/attachment-0001.htm