[CP2K-user] [CP2K:19125] Re: Fixed atoms in geometry optimization

Dune André dune.andre at gmail.com
Wed Jul 19 13:30:54 UTC 2023

Thanks Fabian for your answer. 

Another question related to this topic is the following: How does the 
information of the fixed atoms appears in the output file? 
Reading the list of atoms in the .out file, I did not find the info of 
whether atoms were fixed or not.


Le lundi 17 juillet 2023 à 18:48:25 UTC+2, fabia... at gmail.com a écrit :

> 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:
>>      &FIXED_ATOMS
>>        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 not? 
>> Thanks for your help,
>> Dune

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