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

Missing check on DmRngeXm values for MPA calculation in metals #108

Open
matteodalessio98 opened this issue Jul 8, 2024 · 2 comments
Open
Labels

Comments

@matteodalessio98
Copy link

In MPA calculations for a metallic system, when the first value of DmRngeXm is zero, for instance

% DmRngeXm
 0.000000 | 2.721138 |         eV    # [Xm] Damping range
% 

the calculation may fail without errors in the logs. In my case I saw these lines in the slurm output:
** On entry to ZGEBAL parameter number 3 had an illegal value

The reason is the zero imaginary part in the first pole, which likely causes NaN in the MPA solver routine.

A check on this value could be introduced to cleanly stop the execution with a clear error message.

@palful palful added the bug label Jul 8, 2024
@giacomosesti
Copy link

Also for metallic system, now referring to PPA calculations, it could be useful to allow to control Im(ω) for the calculations of Xp at Re(ω)=0. Currently, Im(ω) is set to 0 and in the calculations of Xp it is kept a negligible Re(ω), but for metallic systems one may prefer a finite damping through Im(ω) to avoid potential numerical problems.

@attacc
Copy link
Contributor

attacc commented Jul 11, 2024

OK I added a check for DmRngeXm in a branch, I will send it for pull request soon

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

No branches or pull requests

4 participants