[DFTB-Plus-User] Time limit

Sarah Gamal s.abouelhasab at gmail.com
Thu Jun 13 09:31:49 CEST 2019

Dear Bálint,
You are right, the calculation is with a high number of K-points.
I added ReadInitialCharges = Yes to the Hamiltonian block.

Thank you for your reply.


On Wed, Jun 12, 2019 at 3:01 PM Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Sarah,
> On 10.06.19 16:56, Sarah Gamal wrote:
> > Dear users, I determined the time limit for a DOS calculation, but it
> > was stopped before finishing since it needed more time. I am asking
> > if there's a way in DFTB+ to rerun this calculation and start from
> > the last point it stopped at??
> Which part of the calculation did time out? Was it the dftb+ calculation
> with the high number of k-points (which I assume) or the dp_dos script?
> If it is the former, you can restart it like any other calculation: You
> provide the charges.bin file written by the previous run in the current
> folder and set the ReadInitialCharges = Yes in the Hamiltonian / DFTB
> block. Then the SCC-cycle would continue with the charges from the end
> of the previous run.
> 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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