For gamma point calculation you can directly use dynmat.x for imposition of
asr.
Prasenjit
On 8 August 2015 at 00:30, David Foster wrote:
> 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
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