[CP2K:5168] Fixing positions of multiple atoms with different constraints

Ari Paavo Seitsonen ari.p.s... at gmail.com
Sat Apr 12 06:50:27 CEST 2014


Dear Rafael,

  Would it work like

    &FIXED_ATOMS
   LIST                                1 2 3 4
   COMPONENTS_TO_FIX    XY
    &END FIXED_ATOMS

    &FIXED_ATOMS
   LIST                                 5 6 7 8
   COMPONENTS_TO_FIX    YZ
    &END FIXED_ATOMS

it with multiple &FIXED_ATOMS ... &END FIXED ATOMS sections?

    Greetings,

       apsi


2014-04-12 1:33 GMT+02:00 Rafael Soler-Crespo <rasole... at gmail.com>:

> Hi all,
>
> I am trying to do a calculation in which I fix the edges of a sheet
> (graphene) with different boundary conditions. The calculation is a
> geometry optimization. The left and right ends of the sheet are constrained
> to not move in the x direction. The top and bottom parts of the sheet are
> constrained to not move in the y direction. However, due to how the
> FIXED_ATOMS section works in CP2K I cannot create different constraints for
> each end of the sheet (in other words, I am forced to use a global
> constraint which I do not want). Does anyone know any way to get around
> this?
>
> For example, I would like to do:
>
>    LIST                                1 2 3 4
>    COMPONENTS_TO_FIX    XY
>    LIST                                 5 6 7 8
>    COMPONENTS_TO_FIX    YZ
>
> However, the code won't let me do that (the keywords appear twice).
>
> Any help will be greatly appreciated.
>
> Thanks,
> Rafael
>
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-- 
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  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Institut für Chemie der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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