[Pw_forum] Collect irreps on q != Gamma

Silvia Bahmann Silvia.Bahmann at physik.tu-freiberg.de
Fri Nov 2 11:41:38 CET 2012


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


-- 
Dipl. Nat. Silvia Bahmann
Institut für Theoretische Physik,TU Bergakademie Freiberg, Germany
T: +49 (0)3731/392591





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