[Pw_forum] ecutrho <= ecutwfc?!?

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Mon May 23 10:03:49 CEST 2016

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
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

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