Support provide high-symmetry points path in band and phonon dispersion calculation#67
Merged
Merged
Conversation
pxlxingliang
approved these changes
Oct 31, 2025
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
User-defined k-points path (or q-points path for phonon) is suported. Two new arguments,
kpath(orqpath) andhigh_symm_pointsare added inabacus_cal_bandandabacus_phonon_dispersion.kpathis a list of labels of high-symmetry points like ['G', 'M', 'K', 'G']. For path with discontinous points, several list of labels should be used (For example, [['G', 'X', 'M'], ['G', 'U']]).high_symm_pointsis a dict, where the keys are labels of high symmetry points, and the value should be a list of 3 floats. For example, {'G': [0, 0, 0], 'M': [0.5, 0.0, 0.0], 'K': [0.33333333, 0.33333333, 0.0], 'G': [0, 0, 0]}.get_high_symm_pointswill get labels and coordinates of high-symmetry points fromSTRUfile in an abacus input file directory.Moreover, the phonon dispersion and phonon DOS now is plotted in a single figure.