[DFTB-Plus-User] MovedAtoms option

[Bálint Aradi]

Dear Ezgi,

> I
>  would like to understand clearly the option MovedAtoms.
> Lets assume that we have a geometry with 16 atoms of one type atom. Also,
> geometry is ordered like
> 
> 13      9       5     1
> 14    10       6     2
> 15    11       7     3
> 16    12       8     4
> 
> If I want to fixed the atoms in 1,2,3,4 and 13,14,15,16; what should be my
> MovedAtoms= Range { x }

 At the moment, you can either specify one Range {} or all the atoms
explicitely. So, if your atoms are ordered so, that all the movables are
in a block (like in your case), you can write

  MovedAtoms = Range { 5 12 }

which would move all the atoms from (and including) the 5th up to (and
including) the 12th. All other atoms would remain fixed.

  If the moved atoms do not form a contiguous block, you must name them
explicitely, e.g.:

  MovedAtoms = { 1 3 12 20 }

  Best regards

   Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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