[DFTB-Plus-User] Calculation of Kpoints

[Carlo Nervi]

Dear all,
I compiled dftb+ with OpenMP and OpenMPI.
In order to maximize performances I'd like to run dftb+ in parallel on
*n *cpus,
either using "mpirun -np *n*" or setting the OMP_NUM_THREADS valrable. I
have no problems with the parallel version up to now...

As far as I understood the best value of *n* should be a multiple of
Kpoints, if possible.
The number of Kpoints appears at the beginning of the output file and
begins with the line:
K-points and weights:

My question is: *is there any way to compute in advance the number of
Kpoints without running dftb+?*
At the moment I run dftb+ with a single step, and from the output I extract
the number of Kpoints.
Thank you,
Carlo
-- 

------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/

*ICCC2020 has been postponed at 2022*

ICCC 2022 28 August - 2 September 2022, Rimini, Italy: http://www.iccc2020.com
International Conference on Coordination Chemistry (ICCC 2022)
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