[DFTB-Plus-User] Time limit
aradi at uni-bremen.de
Wed Jun 12 15:01:45 CEST 2019
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.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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