[DFTB-Plus-User] Further inquiry on the geometry optimization

[Bálint Aradi]

On 04/20/2015 09:33 AM, Iresh Shamika wrote:
> Sir,
> Again I cling with this error "*-> Failure in diagonalisation routine
> dsygvd, non-positive definite overlap!*" even though I changed the
> parameter file type .

This is usually a sign of a badly defined structure, typically if atoms
are quite close to each other (e.g. because of ill defined periodic
boundary conditions.)

  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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