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

Speed of solvation step with VASPsol #78

Open
foster362 opened this issue Jan 26, 2023 · 1 comment
Open

Speed of solvation step with VASPsol #78

foster362 opened this issue Jan 26, 2023 · 1 comment

Comments

@foster362
Copy link

foster362 commented Jan 26, 2023

I am wondering if others find that the solvation steps within the SCF loop take longer than the DFT steps. I'm trying to decide if this makes sense computationally or if the efficiency of the code could/should be improved.

@zongtangfang
Copy link

I am having a similar issue/concern, my job takes 500 steps, still not shown the sign to be close to convergence.
This is a transition metal oxide surface and I am interested in water solvation energy.
Is there a way or a method to make it converge quickly ?
Thanks .

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