[QE-users] list of q-points in the output of matdyn.x

Lorenzo Paulatto paulatz at gmail.com
Wed Jan 16 09:29:04 CET 2019



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)).

matdyn can read points in crystallographic coordinates with the switch 
q_in_cryst_coord=.true.

> 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?

-- 
Lorenzo Paulatto - Paris


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