diff --git a/matcalc/phonon3.py b/matcalc/phonon3.py index bb90bc3..e242ea8 100644 --- a/matcalc/phonon3.py +++ b/matcalc/phonon3.py @@ -5,6 +5,7 @@ from dataclasses import dataclass from typing import TYPE_CHECKING +import numpy as np from phono3py import Phono3py from pymatgen.io.phonopy import get_phonopy_structure, get_pmg_structure @@ -76,7 +77,7 @@ def calc(self, structure: Structure) -> dict: (in Watts/meter/Kelvin), } """ - temperatures = range(self.t_min, self.t_max + self.t_step, self.t_step) + temperatures = np.arange(self.t_min, self.t_max + self.t_step, self.t_step) if self.relax_structure: relaxer = RelaxCalc(