[Pw_forum] ecutrho <= ecutwfc?!?
p.giannozzi at gmail.com
Mon May 23 10:09:27 CEST 2016
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.
On Mon, May 23, 2016 at 10:03 AM, Lorenzo Paulatto <
lorenzo.paulatto at 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
> > be smaller than (or equal to) ecutwfc, which is not allowed. However,
> > 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
> your input. It also happens at the very beginning of the code, so I would
> 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
> and see if it makes any difference
> 2. another compiler bug, try another compiler
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> 23-24/4é16 Boîte courrier 115,
> 4 place Jussieu 75252 Paris Cédex 05
> Pw_forum mailing list
> Pw_forum at pwscf.org
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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