[gpaw-users] Fwd: gpaw cell relax

[Ask Hjorth Larsen]

Hello

2013/9/11 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>:
> Den 10-09-2013 18:35, Ask Hjorth Larsen skrev:
(...)
> It works, but your calculation needs to be well converged with respect to
> number of plane-waves. Maybe a higher cut-off energy is needed?
>
> In some cases, the BFGS optimizer doesn't like relaxing both internal
> coordinates and cell at the same time.  That can be solved by alternating
> between relaxing the cell and the internal coordinates.  I think Mohnish is
> looking into this, but anyone should feel free to let us know how this is
> best done.

Thanks, JJ.

Robert, could you see if this helps?

Regards
Ask