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Support provide high-symmetry points path in band and phonon dispersion calculation#67

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pxlxingliang merged 12 commits into
deepmodeling:developfrom
ahxbcn:kline
Oct 31, 2025
Merged

Support provide high-symmetry points path in band and phonon dispersion calculation#67
pxlxingliang merged 12 commits into
deepmodeling:developfrom
ahxbcn:kline

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@ahxbcn

@ahxbcn ahxbcn commented Oct 29, 2025

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User-defined k-points path (or q-points path for phonon) is suported. Two new arguments, kpath (or qpath) and high_symm_points are added in abacus_cal_band and abacus_phonon_dispersion.

  • kpath is 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_points is 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]}.
  • A new tool named get_high_symm_points will get labels and coordinates of high-symmetry points from STRU file in an abacus input file directory.
    Moreover, the phonon dispersion and phonon DOS now is plotted in a single figure.

@pxlxingliang pxlxingliang merged commit 363f1ae into deepmodeling:develop Oct 31, 2025
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@ahxbcn ahxbcn deleted the kline branch February 27, 2026 04:10
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2 participants