[CP2K-user] [CP2K:19120] Re: Fixed atoms in geometry optimization

[fabia...@gmail.com]

Dear Dune,

There is no cap on the number of atoms that can be fixed. But there is a 
limited number of characters per line that cp2k reads in. So if you list is 
too long, the last atoms won't be fixed. I don't remember the limit by 
heart, but in general I don't put more than 200 characters per line, even 
if it only improves readability.
Two hints to help you:
 - use .. for consecutive numbers, e.g.
LIST 1..10
 - LIST can be repeated, e.g.
LIST 2..10 12..20
LIST 22..30 32..40

Cheers,
Fabian

On Monday, 17 July 2023 at 15:56:36 UTC+2 Dune André wrote:

> Dear CP2K  users,
>
> I would like to run a geometry optimization while keeping all atoms except 
> hydrogen atoms fixed. 
>
> I used the following sections in the input file with a list of around 750 
> atoms:
>  &MOTION
>    &CONSTRAINT
>      &FIXED_ATOMS
>        LIST 1 3 4 ...
>      &END FIXED_ATOMS
>    &END CONSTRAINT
>  &END MOTION
>               
> But it seems that just a part of the atoms I gave in the list were frozen. 
> Is there a maximal number of atoms I can give in the list ; or is there a 
> specific way to give to cp2k a long list of atoms?
>
> Besides, how can I check in the output file which atoms have been fixed or 
> not? 
>
> Thanks for your help,
>
> Dune
>
>

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