[DFTB-Plus-User] Incompatible SK grid lengths for species pair 1, 5

[Bálint Aradi]

Dear Akanksha,

> ERROR!
> 
> -> Incompatible SK grid lengths for species pair 1, 5

That means, the SK-table species1-spesiec5.skf has a different length as
the SK-table species5-species1.skf. There could be two reasons for this:

* The SK-files you use have a bug. If you use the official ones from
dftb.org, let me know, I'd then fix it. (Although as far I can see, all
sets containing F are consistent).

* Maybe you have mistype the SK-file name when specifying them. It is
recommended to use the automatic SK-file name generator, to avoid
mistyping errors:

  SlaterKosterFiles = Type2FileNames {
      Prefix = <The directory with the SK-files>/
      Suffix = .skf
      Separator = "-"
   }

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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