[CP2K-user] [CP2K:19127] Re: Fixed atoms in geometry optimization

[Dune André]

Thanks Martin for your answer, I'll check in this way then.

Best,

Dune

Le mercredi 19 juillet 2023 à 15:49:17 UTC+2, Martin Konôpka a écrit :

> Dear Dune,
>
> There is no such explicit info in the output file at least with  
> PRINT_LEVEL  LOW. As for the higher print levels, I do not know. My 
> practice is just to carefully prepare the input files and then anyway (at 
> least in first run of a series) to check some picked-up constrained atoms 
> (or coordinates) if they really keep fixed.
>
> Best
> Martin.
>
>
> st 19. 7. 2023 o 15:30 Dune André <dune.... at gmail.com> napísal(a):
>
>> 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.
>>
>> Regards,
>>
>> Dune
>> 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:
>>>>  &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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