[Q-e-developers] Fwd: [Pw_forum] Full k-points in Brillouin Zone (turning-off all symmetries)
p.giannozzi at gmail.com
Tue Apr 19 14:34:34 CEST 2016
It seems to me that there is a mismatch between what the code does and what
is written in the documentation:
if (.TRUE.) symmetry is not used. Note that
- if the k-point grid is provided in input, it is used "as
and symmetry-inequivalent k-points are not generated;
- if the k-point grid is automatically generated, it will
contain only points in the irreducible BZ for the bravais
lattice, irrespective of the actual crystal symmetry.
It seems instead that in the latter case the entire k-point grid is
generated. Can anybody confirm?
---------- Forwarded message ----------
From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
Date: Tue, Apr 19, 2016 at 10:59 AM
Subject: Re: [Pw_forum] Full k-points in Brillouin Zone (turning-off all
To: PWSCF Forum <pw_forum at pwscf.org>
On Tuesday, 19 April 2016 10:08:34 CEST Ryky Nelson wrote:
> Hello QE users,
> I'm trying to do scf calculations with k-points in the full Brillouin Zone
> (not the irreducible one), in other words I don't want the code to apply
> any symmetries on my system. Could anyone tell me if the following setup
> the Namelist SYSTEM would sufficiently do the job?
> nosysm = .TRUE,
> noinv = .TRUE.
> Thank you!
Yes, that should do the trick.
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
23-24/4é16 Boîte courrier 115,
4 place Jussieu 75252 Paris Cédex 05
Pw_forum mailing list
Pw_forum at pwscf.org
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the developers