[Pw_forum] d3.x on various q-points

[Lorenzo Paulatto]

On 04/09/2013 10:56 AM, Hugo LEVARD wrote:
>
> Thank you for you quick answer.
>
> I enclose the file, that is the exact file provided in the downloaded 
> package to run the example (14 in versin 4.2.1), with only a small 
> modification.
> Indeed, as you will see, I just substitute the X-points coordinates by 
> some other coordinates, for the d3.x (line 199) and the phonon 
> calculation (line 181).
> Or perhaps

Thank you for reporting,
there was indeed a bug triggered when the crystal has symmetry but the 
small group of the q-point has no symmetry. You can replace 
PHonon/D3/d3_setup.f90 with the version I've just uploaded to the SVN:
<http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F%2Acheckout%2A%2Ftrunk%2Fespresso%2FPHonon%2FD3%2Fd3_setup.f90&revision=10127 
<http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F%2Acheckout%2A%2Ftrunk%2Fespresso%2FPHonon%2FD3%2Fd3_setup.f90&revision=10127>>
and recompile the D3 code to fix the problem.

bests

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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