diff --git a/alignn/ff/ff.py b/alignn/ff/ff.py index f63172e..75ddfb3 100644 --- a/alignn/ff/ff.py +++ b/alignn/ff/ff.py @@ -1183,6 +1183,7 @@ def phonons( on_relaxed_struct=False, force_mult_natoms=False, stress_wt=0.1, + force_multiplier=1, dim=[2, 2, 2], freq_conversion_factor=33.3566830, # ThztoCm-1 phonopy_bands_figname="phonopy_bands.png", @@ -1197,6 +1198,7 @@ def phonons( force_mult_natoms=force_mult_natoms, stress_wt=stress_wt, model_filename=model_filename, + force_multiplier=force_multiplier, ) from phonopy import Phonopy @@ -1331,8 +1333,8 @@ def phonons3( on_relaxed_struct=False, dim=[2, 2, 2], distance=0.2, - stress_wt=-4800, - force_multiplier=2, + stress_wt=0.1, + force_multiplier=1, ): """Make Phonon3 calculation setup.""" from phono3py import Phono3py