[Pw_forum] ecutrho <= ecutwfc?!?

[Paolo Giannozzi]

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.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
> 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
>
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-- 
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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