[DFTB-Plus-User] possible error with kinetic pressure in MD calcualtions

Bálint Aradi aradi at uni-bremen.de
Thu Sep 8 11:18:25 CEST 2016

Dear Nir,

> I noticed that in v.1.2 of the code the kinetic component to the stress
> tensor is taken to be negative: e.g., in the
> subroutine getVirialStress, st(:,:) = - st(:,:)/ cellVol. As a result,
> it is subtracted from the total stress tensor, which appears to be
> incorrect. If so, this can easily be fixed easily by either removing the
> minus sign in the statement mentioned above and recompiling, or by
> adding two times the value of the kinetic virial for a given time step
> to the system pressure printed in md.out. 

Thanks a lot for pointing this out! Following your bug report from few
weeks ago, we have already fixed that in the code, so it will be
contained in the upcomming 1.3 release.

  Best regards,


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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 836 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160908/25e9bfcc/attachment.sig>

More information about the DFTB-Plus-User mailing list