Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Recipes to speed up SCF iterations #5

Open
jtkrogel opened this issue Feb 3, 2022 · 1 comment
Open

Recipes to speed up SCF iterations #5

jtkrogel opened this issue Feb 3, 2022 · 1 comment

Comments

@jtkrogel
Copy link
Contributor

jtkrogel commented Feb 3, 2022

This issue is for discussion on best practices to achieve speedup for individual SCF iterations, particularly for plane-wave hard potentials.

This includes parallelization and any accelerating input parameters for particular cases.

Once #4 is reasonably settled, the resolution of this issue is key to reduce overall time to solution and increase scientific productivity.

@aannabe
Copy link

aannabe commented Mar 1, 2022

The Localized-ACE approach introduced in this paper saves CPU time in hybrid calculations and makes the algorithm more robust. The authors apply hybrid calculations up to 565 atoms with negligible inaccuracies introduced by the approximation.

I believe it is triggered by localization_thr keyword in pw.x.

https://iopscience.iop.org/article/10.1088/2516-1075/aaf7d4

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants