[CP2K-user] How do you fix graphene?

Jone_J shinnosuk... at gmail.com
Thu Jun 17 02:32:44 UTC 2021


Hi all
I want to fix graphene, but I don't know how!
I set it up in the following way, and it does the math, but I could not fix 
the graphene.
(There are 60 molecules in graphene.)

 &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
      LIST    1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 
24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 
49 50 51 52 53 54 55 56 57 58 59 60
    &END FIXED_ATOMS

Any help will be greatly appreciated
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