[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/


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