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

[Ben Hourahine]

Hello Haydee,

I've had a brief look at this, provisionally there appears to be a bug
in the particular version of the LAPACK libray you are using. Could you
tell me more about your library and machine set up?

Setting the eigensolver to use the slower 'standard' choice doesn't seem
to have this problem.

Regards

Ben

HAYDEE VALDES GONZALEZ wrote:
> 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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-- 
     Dr. B. Hourahine, SUPA, Department of Physics,
   University of Strathclyde, John Anderson Building,
          107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk
   The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263