[DFTB-Plus-User] Geometry optimizations with PBC

[Bálint Aradi]

Dear Jerry,

the problem is, that you can not combine XyzFormat with LatticeVectors
and Periodic. When XyzFormat is specified, it must contain valid
xyz-formatted data, but no further keywords. And unfortunately, there is
no standardized way to specify periodicity in the xyz-format.

Probably the easiest workaround is to write your lattice vectors as a
3x3 matrix in a file (e.g. latvecs.dat) and convert your geometry with

xyz2gen -l latvecs.dat Complex_MgCl2_RR-solvated.xyz

from the xyz format to the gen format, which has a standardized way to
contain periodicity information. And in the input, you would then need

Geometry = GenFormat {
  <<< Complex_MgCl2_RR-solvated.gen
}

The xyz2gen script is part of the dptools (dftbplus-tools) package.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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