diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 02330a4..b94d58d 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -38,6 +38,8 @@ def __init__(self, parameter, inter_param=None): self.supercell_size = parameter["supercell_size"] parameter["seekpath_from_original"] = parameter.get('seekpath_from_original', False) self.seekpath_from_original = parameter["seekpath_from_original"] + parameter["seekpath_param"] = parameter.get('seekpath_param', {}) + self.seekpath_param = parameter["seekpath_param"] parameter["MESH"] = parameter.get('MESH', None) self.MESH = parameter["MESH"] parameter["PRIMITIVE_AXES"] = parameter.get('PRIMITIVE_AXES', None) @@ -208,12 +210,14 @@ def make_confs(self, path_to_work, path_to_equi, refine=False): if self.seekpath_from_original: logging.info(msg='Band path (BAND) not indicated, using seekpath from original cell') sp = seekpath.get_path_orig_cell( - self.get_seekpath_structure(ss) + self.get_seekpath_structure(ss), + **self.seekpath_param ) else: logging.info(msg='Band path (BAND) not indicated, using seekpath for it') sp = seekpath.get_path( - self.get_seekpath_structure(ss) + self.get_seekpath_structure(ss), + **self.seekpath_param ) band_list = self.extract_seekpath_band(sp) self.BAND, self.BAND_LABELS = self.band_list_2_phonopy_band_string(band_list)