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.

Sign up for GitHub

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

Jump to bottom

The calculation is not convergent for two-dimensional materials #246

Closed
jinxin68 opened this issue Dec 15, 2022 · 2 comments
Closed

The calculation is not convergent for two-dimensional materials #246

jinxin68 opened this issue Dec 15, 2022 · 2 comments

Comments

@jinxin68
Copy link

Details

mos2.zip
@dyzheng dyzheng mentioned this issue Mar 13, 2023
Closed
@dyzheng
Copy link
Collaborator

dyzheng commented Mar 13, 2023 •
edited

I have transferred this issue to deepmodeling#2063

@dyzheng dyzheng closed this as completed Mar 13, 2023
@dyzheng
Copy link
Collaborator

dyzheng commented Mar 24, 2023

It caused by force result would has large error when SCF threshold is large.
Please try

force_thr_ev		1.0e-2
scf_thr                      1e-7

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@dyzheng @jinxin68