Skip to content

Commit

Permalink
comment on lasso method used in this workflow and finite displacement…
Browse files Browse the repository at this point in the history
… method in phonopy
  • Loading branch information
leslie-zheng committed Jul 4, 2024
1 parent f7268ae commit cdc3a9c
Showing 1 changed file with 7 additions and 0 deletions.
7 changes: 7 additions & 0 deletions src/atomate2/common/jobs/phonons.py
Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down

0 comments on commit cdc3a9c

Please sign in to comment.