[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 12, Issue 1

[HAYDEE VALDES GONZALEZ]

Good afternoon,
According to your advice, I have been checking the geometry but it seems to me that everything is all right.
Thus, I am providing an specific expample where the calculation fails.

Does this help to find out what the problem is?

Thanks a lot in advance,

Haydee



> 
> Message: 2
> Date: Mon, 01 Dec 2008 10:52:31 +0100
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Failure on MD run
> To: User list for DFTB+ related questions
> 	<dftb-plus-user at dftb-plus.info>
> Message-ID: <4933B3DF.1060705 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear Haydee Valdes,
> 
> > I would like to run an MD calculation using DFTB+. 
> > I am starting from an DFTB+ optimized geom  but I get the 
> following message
> > 
> > ERROR!
> > -> Failure in diagonalisation routine dsygvd, non-positive 
> definite overlap! Minor  866 responsible.
> > 
> 
> Without the concrete example, I can't really any specific advise.
> However, the failure message as above is ususally cause by "ill"
> geometries, for example two atoms on the top of each other in a 
> periodicstructure.
> 
>  Regards
> 
>    B?lint
> 
> 
> -- 
> Dr. B?lint Aradi
> Bremen Center for Computational Materials Science, University of 
> Bremenhttp://www.bccms.uni-bremen.de/en/~b_aradi
> 
> 
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