[CP2K-user] [CP2K:14234] Re: Free surface creation

Anton Lytvynenko anton.s.... at gmail.com
Mon Nov 16 20:37:01 UTC 2020


16.11.20 20:51, Travis пише:
> supposedly Avogadro and VESTA can do it as well but I've never used them 
> for slab generation
Avogadro does slab generation, but the result can be not readily 
available for CP2K -- some atoms in the (super)cell can be missing or, 
on the contrary, some atoms can be duplicated with respect to 
translations. I've used to apply Avogadro for slab creation but have had 
to "purify" the output via a self-written script.

Thank you for a list of software that is suitable for that.


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