[DFTB-Plus-User] MD-DFTB jobs get stuck

Bálint Aradi aradi at uni-bremen.de
Mon Jun 3 14:11:13 CEST 2019


Dear Natalia, dear Marty,

as a quick test, could you try to make a run for one of the critical
geometries, but set the Eigensolver to QR?

Eigensolver = QR {}

in the Hamiltonian / DFTB block?

  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: 819 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190603/9f12d81a/attachment.sig>


More information about the DFTB-Plus-User mailing list