search

mailhexu / TB2J

a python package for computing magnetic interaction parameters
BSD 2-Clause "Simplified" License
67 stars 29 forks source link

Normalization correction for merging algorithm #58

Closed antelmor closed 2 months ago

antelmor commented 2 months ago

A bug in the generalized merging script gives an error when dealing with atoms with a small magnetic moment. This is important when doing the ligand correction. The solution to this bug is to normalize the magnetic moments before using the algorithm.