-
Notifications
You must be signed in to change notification settings - Fork 67
Open
Description
Check the develop branch
Report to the combination of the develop branch of phonopy and the develop branch of phono3py.
Describe the bug
When the phono3py is run with --alm --fc-calc-opt "cutoff=FC2_CUT|FC3_CUT" only the FC3_CUT value is passed to ALM and in consequence FC2_CUT is overwritten.
Work-around
I have found a work-around for this by passing fc2_calc_opts and fc3_calc_opts joined by space to produce_fc3 (see below). But I suspect this may be not fully correct - it just works for my case.
Here is a correction in the file (cui/load.py (L441)):
if ph3py.fc3 is None and forces_in_dataset(ph3py.dataset):
ph3py.produce_fc3(
symmetrize_fc3r=symmetrize_fc,
is_compact_fc=is_compact_fc,
fc_calculator=fc3_calculator,
fc_calculator_options=" ".join([fc2_calc_opts,fc3_calc_opts]), # Correction HERE
use_symfc_projector=load_phono3py_yaml,
)
Metadata
Metadata
Assignees
Labels
No labels