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

PwBaseWorkChain cannot restart if stopped during forces/stress calculation #964

Open
bastonero opened this issue Aug 1, 2023 · 0 comments

Comments

@bastonero
Copy link
Collaborator

If the pw.x routine is stopped (due to e.g. wall-time limit) when computing forces and/or stress, while the scf is converged, the PwBaseWorkChain stops and doesn't restart.

I would suggest to implement a handler that possibly can restart with e.g. electron_maxstep = 0 and scf_must_converge = False in order to compute forces and stress, if they were to be computed from the input (or something similar).

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

1 participant