Dear users, I calculated phonons at gamma point of a 2*2 supercell of graphene after vc-relax>scf. all frequencies are positive. Now, I need to use q2r.x code to impose ASR on them. The ph.x generated one matdyn file which I named it as "graph22G.dyn", but q2r.x code searches for graph22G.dyn0. I didn't use grid of q-point, so, I only have one dyn file. I also used the trick of the header of q2r.f90 file, with nr1,nr2,nr3, nfile, and filin: nr1=150, nr2=150, nr3=300 nfile=1 graph22G.dyn but q2r.x, in this case, shows the error of namelist.
I am not sure that the q2r.x can be used for gamma point only, or it is only for grid of q-points. Should I use phcg.x instead of ph.x for gamma point? Any guide will be appreciated. Regards David Foster Ph.D. Student of Chemistry _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum