ISSUE with Frenkel type of defect #26
Description
I am working on simulating Frenkel defects (vacancy + interstitial pairs) for N and Sc in ScN, as outlined in tutorial step 8 for complex defects (e.g., DX centers or molecular vacancies). The tutorial recommends using the pydefect_vasp_util de subcommand to generate defect_entry.json by analyzing structural differences between defect and perfect supercells. However, when I run pydefect efnv on the generated files, I encounter the following error:
textINFO: Parsing data in N_Frenkel_-1 ...
Traceback (most recent call last):
File "/root/anaconda3/envs/pydefect/lib/python3.12/site-packages/pydefect/cli/main_tools.py", line 54, in parse_dirs
_return = _inner_function(_dir)
^^^^^^^^^^^^^^^^^^^^^
File "/root/anaconda3/envs/pydefect/lib/python3.12/site-packages/pydefect/cli/main_functions.py", line 194, in inner
efnv = make_efnv_correction(defect_entry.charge,
^^^^^^^^^^^^^^^^^^^
AttributeError: 'dict' object has no attribute 'charge'
None
WARNING: Failing parsing N_Frenkel-1 ...
This error occurs for all charge states (-5 to +5) in my N_Frenkel and Sc_Frenkel directories.