In addition to what L. Marks has already said:
A unit cell with 216 atoms should be run in mpi parallel mode. You won't
have too many k-points probably, in particularly when doing position
optimization.
About OMP Laurence Marks has already answered. The Intel mkl does not
scale to higher
Inlined
--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
On Thu, Jun 15, 2023, 16:54 Pranjal
Dear Sir/Madam,
Hello.
My WIEN2k version is 21.1
I am fairly new to using WIEN2K and have been going through the guidebook as
well as running smaller simulations over the last few months. After getting
some confidence I am now trying to simulatate oxygen vacancies in HfO to find
the optic
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