[DFTB-Plus-User] help:an error in PBC calculation

[Bálint Aradi]

On 01/18/2012 01:59 AM, bigcontinent wrote:
> Dear Ben
>        Thank you for your reply, but the two possibilities you mentioned
> are not responsible for the wrong with the calculation. After I changed
> the value of CouplingStrength and using SCC, the error still occurs.
> Also,I set the temperature of 300k and using NVT ensemble in the
> calculation, but I found that the temperature is obviously out of
> control. Based on my experience, it seems that there is some problem for
> the structure, but it is really validate by materialstudio.

 You should look at the last structure, for which the diagonalization
fails. My guess would be, that there are some short interatomic
distances, which causes the diagonalizer to fail.

  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/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 262 bytes
Desc: OpenPGP digital signature
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20120118/a4b7f8e4/attachment.pgp>