[Pw_forum] ecutrho <= ecutwfc?!?

[Lorenzo Paulatto]

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
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