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

Dune André dune.andre at gmail.com
Mon Jul 17 13:56:35 UTC 2023

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 
       LIST 1 3 4 ...
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 

Thanks for your help,


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