[Pw_forum] error in the el-ph calculation

[Malgorzata Wierzbowska]

On Tue, 10 Oct 2006, Jia-An Yan wrote:

   Hi Jia-An Yan,
  What espresso version do you use?
  There is some change in this part between espresso-3.0 and espresso-3.1.
  Can you clean tmp directory and repeat everything using espresso-3.1?
  Gosia


> Hi everyone,
>
> I am running the el-phonon calculations for the Al in the example07. When I
> get to the al.elph.in part, the program always stops at the third q-points
> with an error message as follows:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>    task #         2
>    from potinit : error #         1
>    starting and expected charges differ
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> and in the al.elph.out it says:
>
>    The potential is recalculated from file :
>    al.save/charge-density.xml
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>    from potinit : error #         1
>    starting and expected charges differ
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I use the original input file in the example. I don't know what causes such
> error.
> Can anyone here help me? Thanks!
>
> Sincerely,
> Jia-An Yan
>