[CP2K-user] What is the principle of &fixed_atoms?

[Daeyun Lee]

I actually understood hardly but I think I got some hints thanks to you all.


If anyone wants to supplement the explanation, please write here.
Again, thank you everyone.



2020년 8월 6일 목요일 오후 10시 49분 4초 UTC+9, Travis 님의 말:
>
> Hi,
>
> Fractional coordinates are converted back to Cartesian by multiplying by 
> the lattice lengths and shape (if not 90 degrees). Cartesian coordinates 
> can then change if the box size changes.
>
> Through freezing or thawing atom positions, fixing angles, or fixing 
> symmetry you can perform pretty much all the same calculations as listed on 
> the VASP wiki for the isif keyword (has an easy to read table).
>
> -T
>
>
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