diff --git a/src/atomate2/common/jobs/phonons.py b/src/atomate2/common/jobs/phonons.py index bda8c5c8ae..b02ced42b2 100644 --- a/src/atomate2/common/jobs/phonons.py +++ b/src/atomate2/common/jobs/phonons.py @@ -207,6 +207,13 @@ def generate_phonon_displacements( #else: # num_d = int(num+1) + + + # here I would like to say in order to garantee we get the completely convergeved results for second order + # force constants, I direcltly use 1.8 times of the number of free parameters of second order force constants + # interestingly, although the number of randomly displaced superceells is already 1,8 times of the number of free parameters + # this number generally is still significantly less than the supercells generated by phonopy + num = int(np.ceil(n_fp / (3.0 * natom))) displacement_t = 0.01 phonon.generate_displacements(displacement_t)