[DFTB-Plus-User] error with dftb3

[Bálint Aradi]

Dear Theodoros,

> I am trying to run DFTB3 with version 18.2. However, I get an error I
> don't understand that has to do with the presence of 'DampXH = Yes' and
> ' DampXHExponent = 4.0'

The input structure has slightly changed, as we have several
incompatible hydrogen corrections. You should use

  HCorrection = Damping {
    Exponent = 4.0
  }

in the Hamiltonian/DFTB block.

By the way, if you set the ParserVersion in input file to a previous one
(e.g. 5), your input would have been automatically converted to the new
format.

  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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