diff --git a/src/aiidalab_qe/plugins/bands/workchain.py b/src/aiidalab_qe/plugins/bands/workchain.py index 8a0ace12f..484ec082f 100644 --- a/src/aiidalab_qe/plugins/bands/workchain.py +++ b/src/aiidalab_qe/plugins/bands/workchain.py @@ -59,6 +59,7 @@ def generate_kpath_1d(structure, kpoints_distance): def generate_kpath_2d(structure, kpoints_distance, kpath_2d): """Return a kpoints object for two dimensional systems based on the selected 2D symmetry path The number of kpoints is calculated based on the kpoints_distance (as in the PwBandsWorkChain protocol) + The 2D symmetry paths are defined as in The Journal of Physical Chemistry Letters 2022 13 (50), 11581-11594 (https://pubs.acs.org/doi/10.1021/acs.jpclett.2c02972) """ kpoints = KpointsData() kpoints.set_cell_from_structure(structure) @@ -70,11 +71,11 @@ def generate_kpath_2d(structure, kpoints_distance, kpath_2d): "hexagonal": { "path": [ [0.0, 0.0, 0.0], + [0.5, 0.0, 0.0], [0.33333, 0.33333, 0.0], - [0.5, 0.5, 0.0], [1.0, 0.0, 0.0], ], - "labels": [GAMMA, "K", "M", GAMMA], + "labels": [GAMMA, "M", "K", GAMMA], }, "square": { "path": [