Dear users,
I am new to Quantum Espresso and have a very naive question. Can anyone
please tell me how can I create a supercell of silicon fcc crystal?
Regards
Fariba Islam
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
Dear Abdulla,
No need to run on 1 processor. The error is caused by the fact that
the number of k-points (1) is not divisible by the number of MPI pools
(4 in your case). Run with -npool 1 instead of -npool 4.
Best,
Michal Krompiec
Merck KGaA
On Mon, 4 May 2020 at 11:59, Offermans Willem wrote:
Dear Abdulla and Quantum Espresso friend,
From the error message you showed I got the impression that there is something
wrong in the way
you run mpi. If you run parallel along kpoints (111), then some nodes will be
workless.
Run on 1 processor (not parallel) and the error message might
