[CP2K-user] How to do the LIST in cp2k?
Nimali Rathnayake
nimalira... at gmail.com
Tue Apr 30 10:14:19 UTC 2019
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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