On Sunday, 22 May 2016 18:00:49 CEST Jingyang Wang wrote: > Dear QE users, > > Recently I have run a "relax" job on Stampede using QE v 5.4.0, and got > this very brief error message: > > Error in routine set_cutoff (1): > ecutrho <= ecutwfc?!? > > By checking the source code, I realized that it means the ecutrho is set to > be smaller than (or equal to) ecutwfc, which is not allowed. However, this > is not the case for my calculation. My input file is below: > ... > ecutwfc=70, > ecutrho=280,
The error you are getting is quite odd, and it clearly is not consistent with your input. It also happens at the very beginning of the code, so I would rule out any complicated bug related to the calculation. I have two theories: 1. a compiler bug when converting the value of ecutwfc and ecutrho from integer (70 and 280) to double precision real. Try specifying them as ecutwfc=70.d0, ecutrho=280.d0, and see if it makes any difference 2. another compiler bug, try another compiler hth -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum