@@ -133,7 +133,7 @@ For the twist grain boundary the smallest unit that needs to be scanned is the u
You can choose a combination of atom remmoval and rigid body translation for finding the minimum energy GB.
- dimensions: Finally the supercell dimensions according to the io_file. Make sure you always choose a large enough l1 dimension that the Gb and its periodic image do not interact.
- dimensions: Finally the supercell dimensions according to the io_file. Make sure you always choose a large enough l1 dimension that the GB and its periodic image do not interact.
As an example, we change the default gb_plane to [2, 1, -2] and rigid_trans to 'yes' in the io_file.
To produce the GB of interest we go on with: [_gb_generator.py_](./gb_generator.py)
