[gpaw-users] Fwd: gpaw cell relax

[Jens Jørgen Mortensen]

Den 10-09-2013 18:35, Ask Hjorth Larsen skrev:
> Hello
>
> The attached files do a relaxation of a unit cell, but the energy
> increases underway.
>
> In blatant disregard of the footer of the previous message, can
> someone confirm (or deny) whether the unit cell relaxation with
> planewave mode is supposed to be working?

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.

Jens Jørgen

> Regards
> Ask
>
> ---------- Forwarded message ----------
> From: Robert Warmbier <Robert.Warmbier at wits.ac.za>
> Date: 2013/9/10
> Subject: gpaw cell relax
> To: "asklarsen at gmail.com" <asklarsen at gmail.com>
>
>
> Thanks
>
> Cheers Robert
>
>
>
> This communication is intended for the addressee only. It is
> confidential. If you have received this communication in error, please
> notify us immediately and destroy the original message. You may not
> copy or disseminate this communication without the permission of the
> University. Only authorised signatories are competent to enter into
> agreements on behalf of the University and recipients are thus advised
> that the content of this message may not be legally binding on the
> University and may contain the personal views and opinions of the
> author, which are not necessarily the views and opinions of The
> University of the Witwatersrand, Johannesburg. All agreements between
> the University and outsiders are subject to South African Law unless
> the University agrees in writing to the contrary.
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20130911/08166dc9/attachment.html>