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

[nkarimov]

Dear Bálint,

Thank you for your response.

I have tried Eigensolver = QR {}.
Unfortunately, it did not help.
Job got stuck after 1507 steps.

Natalia Karimova



On 2019-06-03 05:11, Bálint Aradi wrote:
> 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
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user