[CP2K-user] [CP2K:21632] "Internal periodicity" constraints for CELL_OPT with multiple unit cells

[Konstantin Tokarev]

Hello CP2K community,

As far as I understand, usage of  non-screened hybrid functionals (e.g. 
B3LYP) requires setting of HF CUTOFF_RADIUS to value not larger than half 
of smallest unit cell dimension. So, if single unit cell is to small to 
provided sufficiently large cutoff radius, it seems to be a good idea to 
use multiple unit cells so that CUTOFF_RADIUS could be enlarged.

However, when optimizing such a "multicell" I see that positions atom 
coordinates inside "subcells" can differ from each other substantially, 
leading to lack of internal periodicity. While this is not surprising, 
deviations in my particular case are quite substantial and much larger than 
what could been expected from error values in CIF file.

Is there any way to enforce internal periodicity when using multiple unit 
cells?

-- 
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+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/143d6e31-84f6-4578-a9fa-bb6e1075d573n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250708/1e586215/attachment.htm>