I agree with Lorenzo. The check on cutoff consistency is done at the very beginning. Cutoffs may be read from pseudopotential files if not present, but this is not your case. I run your example and it passed the read phase with no problems.
Paolo On Mon, May 23, 2016 at 10:03 AM, Lorenzo Paulatto < lorenzo.paula...@impmc.upmc.fr> wrote: > 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 > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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