[DFTB-Plus-User] charges in MD runs

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Jan 22 12:04:58 CET 2013

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,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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