Hello Aleksandra,
if you do NOT use k-points parallelization (i.e. -k 1) simulating with
more k-points for a standard local functional will take longer, but
won't require more resources.
Furthermore, open_grid.x is really only convenient on top of a hybrid
functional calculation (pbe0, hse) calculation, which are much more
expensive and where the cost of adding more k-points increases
quadratically.
Finally, I think epsilon.x is in general a bit more expensive than pw.x,
and less well parallelized. If you cannot run the latter with the full
k-points grid, you probably won't be able to run the former either.
hth
On 29/10/2022 09:33, Aleksandra Oranskaia wrote:
Dear users and developers,
Did anybody succeed with the oped_grid.x code for LDA/GGA/vdw functionals?
I want to use epsilon.x for a big system (for which I do not have
enough computational resources to switch-off the symmetry for k-grid
in scf calculation), I am trying open_grid.x and the code does not
seem to work.
Thank you.
--
Best wishes,
Al., phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/
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