[DFTB-Plus-User] charges in MD runs

[Bálint Aradi]

Dear Shuanglin Hu,

>
> Is this due to any bugs for the number of elections printed  in the .xyz
> file when we do MD runs? Or is there anything else happened in the MD?
> 

 Thank you for reporting the issue. Yes, it is unfortunately due to a
bug, which causes the xyz-file to have incorrect charges in spin
polarized calculations. Spin unpolarized calculations are not affected.

I fixed the bug, I'll put the new version to the website today and send
an announcment to this list.

  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: 261 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20130122/1c491daf/attachment.sig>