[QE-users] open_grid for epsilon.x

[Lorenzo Paulatto]

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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Dr. Lorenzo Paulatto
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