[CP2K:7084] Geometry optimization with fixed ratio between lattice parameters
lingsa... at gmail.com
Tue Oct 27 12:16:04 CET 2015
It is not possible to do that with the released version of CP2K. To fix the
ratio of a/c during CELL_OPT, you will need to modify one of the routine in
$CP2K/cp2k/src/motion/cell_opt_utils.F, and then recompile the code. $CP2K
is the root directory of the CP2K source code on your machine.
On 27 October 2015 at 11:01, Francesco Ambrosio <francesco... at epfl.ch>
> Hello everybody,
> I would like to know if it is possible in cp2k to perform a cell
> optimization keeping fixed the ratio a/c between the lattice parameters.
> I have looked in the cp2k reference manual but I could not find anything.
> Thanks for your attention
> Best Regards
> Francesco Ambrosio
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user