[Pw_forum] q2r.x with ibravais=0

Elio Physics elio-physics at live.com
Fri Mar 21 00:28:49 CET 2014


Hello all,
I have encountered an old post about q2r.x with ibravais=0 in espresso-5.0.1. I have read that q2r.x has problems reading the 'dyn' files..I am getting an error:
"%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%     Error in routine init (1):      nc already filled: wrong q grid or wrong nr %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
Is there a solution to this error (like a change in the input) or do I have to repeat everything with the CVN version of QE?
regards
Elio Nahdan
University of Rondonia


 		 	   		  
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