prepare 'epsilon_inf.txt' by polaron_main
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- Dominant language
- Python
- Stars
- 31
- Forks
- 12
- PR merge metrics
- No merged PRs in 30d
Description
polaron_main seems to extract only the "MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION", instead of the "MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)".
This is different from the data extracted by 'phonopy-vasp-born'.
Contributor guide
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with the polaron_main entry point and trace how it extracts the dielectric tensor into epsilon_inf.txt. Compare its output with the full MACROSCOPIC STATIC DIELECTRIC TENSOR, including local field effects in DFT, and with phonopy-vasp-born; done means the extracted value matches the intended full tensor rather than only the ionic contribution.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100