I would like to learn about migration path of small atom like H or O by interstitial.
I need to generate some structures with interstitial sites - No specific interstitial locations. I tried
InterstitialGenerator in the
pymatgen.analysis.defects.generators but I am not sure why it kept giving me error. The SubstitutionalGenerator worked fine
Here is an example of my script
from pymatgen.analysis.defects.generators import DefectGenerator, InterstitialGenerator initial_struct = Structure.from_file('./Fe_Graphite_3x3_Clean/POSCAR') inter_element = Element('C') defect =InterstitialGenerator(initial_struct,'O')
here is the error “ValueError: min() arg is an empty sequence”
I looked up the code source and could not find where the error come from.
Does anyone have any suggestions?
Thank you for your time!