[Pw_forum] Collect irreps on q != Gamma

[Andrea Dal Corso]

Thank you for reporting this bug. I have corrected it in the svn
version. There are two solutions:

1) use wf_collect=.false. in pw calculation.

2) use the svn version of the file PHonon/PH/openfilq.f90 file.

HTH,

Andrea

On Fri, 2012-11-02 at 11:41 +0100, Silvia Bahmann wrote:
> Dear all,
> 
> I'm doing phonon calculations and successfully used the splitting over 
> q-points and irreps so far.
> 
> But recently I tried to calculate phonons on a single q point (not Gamma) 
> splitting over irreps. The splitted calculations ran fine but the collecting 
> run produced an output like this:
> 
> [...]
>     
>  Starting wfc are   64 atomic wfcs
> 
> Possibly too few bands at point    1   0.00000   0.00000   0.00000
> 
> Possibly too few bands at point    2   0.03864   0.00146   0.07634
> 
> Possibly too few bands at point    3   0.00000   0.00000   0.01931
> [... to point 252 ...]
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from openfilq : error #         1
>      file final_morek.wfc not found
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> 
> The *.wfc and save files are all where they need to be.
> 
> Since the same procedure works fine when the wanted q point is Gamma, I'm 
> quite confused about it.
> 
> Has anyone encountered the same problem yet? Is there any solution or anything 
> I have overlooked?
> 
> Thanks in advance,
> Silvia
> 
> 
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it