Add external phonon input workflows for Phonopy and ASE - #12
Open
yicheng0604 wants to merge 2 commits into
Open
Conversation
This README provides information on using external phonon input routes for vibrational modes with vasp_raman.py, including scripts for converting data from Phonopy and ASE.
Contributor
|
There is a bunch of code duplication with vasp_raman.py. Move everything there. Don't create folders on the root level. Add unit tests. Thanks for the PR. |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
This PR adds helper scripts and documentation for using external Γ-point phonon modes with vasp_raman.py.
The added workflow includes:
I tested both routes on the bulk-Si example. The Phonopy-derived and ASE-derived routes reproduce the main Raman-active Si modes within about 1 cm^-1, with Raman activities close to the original workflow.
No VASP output files or pseudopotential files are included.