[CP2K-user] [CP2K:11627] How to do the LIST in cp2k?

[Somananda Sanyal]

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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