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,
)
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_optsandfc3_calc_optsjoined by space toproduce_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)):