Hi, while filling the Structure Container, the following error occurs “RuntimeError: Failed to find site by position (findLatticeSiteByPosition). Try increasing symprec or position_tolerance. position: 2.72349 2.72349 2.72349 scaled position: 0.322537 0.322537 0.322537 fractional position tolerance: 2e-06”. I could not fix this error even though I changed the tolerance values. I would be grateful if you helped.
FeMnO_ref_data.db (92 KB)
icet_tutorial_FeMnO.py (815 Bytes)