[CP2K-user] [CP2K:11628] How to do the LIST in cp2k?

[Nimali Rathnayake]

Dear Somananda,

Thanks in advance for your explanation. Also, I submitted a job to cp2k and
follow I have attached the INPUT, OUTPUT AND .XYZ file. My problem is once
I visualize the structure using VMD it appeared as follows. Can you explain
me the reason for this unusual structure of graphite?

I am grateful for your help.

Regards,

Nimali

On Tue, Apr 30, 2019 at 9:05 PM Somananda Sanyal <somanan... at gmail.com>
wrote:

> Dear Nimali,
>
>       The best way is to number the C atoms in a series in your .xyz file
> and put in the .inp as for example:
>     &CONSTRAINT
>     &FIXED_ATOMS
>       COMPONENTS_TO_FIX XYZ
>       LIST 1..300
>     &END FIXED_ATOMS
>   &END CONSTRAINT
>
> Warm regards,
> Somananda
>
>
> On Tue, Apr 30, 2019 at 12:14 PM Nimali Rathnayake <
> nimalira... at gmail.com> wrote:
>
>> Dear all,
>>
>> I am working on geometry optimization on graphite intercalated materials.
>> To run the geometry optimization calculations I need to fix all the carbon
>> atoms.
>>
>> Can anyone explain me how to list all the carbon atoms under the
>> CONSTRAINT part? I have 300 carbon atoms in my graphite structure.
>>
>> I am new to cp2k and really appreciate your help.
>>
>> Regards,
>>
>> Nimali
>>
>>
>>
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>
>
> --
> *Somananda Sanyal, PhD*
>
>
>
>
>
>
> *Post Doctoral Research FellowDepartment of Chemistry and Polymer
> SciencesRoom No. 1002, De Beers Building,Stellenbosch UniversityPrivate Bag
> X1, Matieland, 7602Stellenbosch, South Africa.Email (work):*
> san... at sun.ac.za
>
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-- 
Thank you,

Best Regards,

Nimali
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