[QE-users] list of q-points in the output of matdyn.x
fabrizio.cossu at apctp.org
Wed Jan 16 10:29:41 CET 2019
thank you for your reply.
On Wed, 16 Jan 2019 at 17:29, Lorenzo Paulatto <paulatz at gmail.com> wrote:
> On 16/01/2019 08:31, Fabrizio Cossu wrote:
> > I can specify the coordinates either in
> > cartesian or in crystallographic mode, and that ph.x gives in output
> > q-points in crystallographic coordinates, and so does matdyn.x;
> Not really, ph and matdyn give and read (by default) q-point in
> cartesian coordinates in units of 2pi/alat (alat is usually celldm(1)).
I apologise for my wrong statement. I thought I read that 'read' and
'write' formats did not coincide. Instead, as it actually works makes
perfect sense, as many plotting tools would work out-of-the-box with
> matdyn can read points in crystallographic coordinates with the switch
Yeah, I know that. I erroneously switched to ".true." in view of what I
> > Analogously as above, but for the electronic band-structure (basically,
> > I'd like to plot the Fermi surface, but obtaining the q-points in
> > cartesian coordinates in units of 2π/a).
> I think this is already the case, do you have any specific example where
> you think it is not?
Ditto. I'll review the inputs, but I haven't run any calculation so far.
I'll check tutorials first and, if really needed, I'll open a new post.
> Lorenzo Paulatto - Paris
> users mailing list
> users at lists.quantum-espresso.org
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