diff --git a/apex/core/property/Gruneisen.py b/apex/core/property/Gruneisen.py index 2bf0462..f4842f5 100644 --- a/apex/core/property/Gruneisen.py +++ b/apex/core/property/Gruneisen.py @@ -963,7 +963,7 @@ def _ensure_abacus_volume_outputs( if not os.path.isfile("FORCE_CONSTANTS"): raise FileNotFoundError(f"FORCE_CONSTANTS was not created in {helper_dir}") if not os.path.isfile("mesh.yaml"): - subprocess.check_call(Phonon.phonopy_command("band.conf"), shell=True) + subprocess.check_call(Phonon.phonopy_command("phonopy_disp.yaml --config band.conf"), shell=True) self._write_band_dat() finally: os.chdir(cwd) diff --git a/apex/core/property/Phonon.py b/apex/core/property/Phonon.py index 1951b4f..f9e317e 100644 --- a/apex/core/property/Phonon.py +++ b/apex/core/property/Phonon.py @@ -622,7 +622,7 @@ def _compute_lower(self, output_file, all_tasks, all_res): if not os.path.exists("FORCE_SETS"): raise FileNotFoundError("FORCE_SETS was not created") print('FORCE_SETS is created') - subprocess.check_call(self.phonopy_command("band.conf"), shell=True) + subprocess.check_call(self.phonopy_command("phonopy_disp.yaml --config band.conf"), shell=True) self.write_band_dat() elif self.inter_param["type"] == 'vasp':