The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Szieberth Denes wrote:
> Hi,
> I'm trying to do a ground state calculation on a polymer with a large 
> unit cell (120 atoms, 8P,4Mo,3Cu,3I,2S,40C,60H). Shortly after starting 
> the calculation I was rewarded with the following message in the log file:
>
>
> ---
>  ewald : BUG -
>   Range of real space summations
>   mr is too small with present value mr=    33
>   Since mr is hard-coded, it must be raised,
>   and the code must be recompiled.
>   Action : contact ABINIT group.
> ---
>
> Well, I'm now contacting....

Dear Szieberth Denes,

Thanks for your notice... It is interesting to see that there are still
such hard-coded parameters in ABINIT . This one should not be difficult to
remove ! Well, likely for version 4.5.3 ... in a few weeks ...

Xavier