[CP2K:7084] Geometry optimization with fixed ratio between lattice parameters

S Ling 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
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