[CP2K-user] [CP2K:19119] Fixed atoms in geometry optimization

[Dune André]

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

-- 
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 on the web visit https://groups.google.com/d/msgid/cp2k/d27c4e76-2e93-4889-b77e-20ba9923a6e5n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230717/7fe26503/attachment.htm>