[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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