Published August 8, 2019
| Version 1.0.2
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oekosheri/GB_code: Bug fix on gb_generator.Find_overlapping_Atoms
Description
1- Bug fix on atoms removed on the image boundary. There should now be no problem in the atom removal. In general as written in Readme, I would be careful about atom removal with the overlap distance and when possible find the minimum energy by translation only.
2- I noticed there are some Tilt GBs for which there maybe a small gap difference between the main GB and the periodic image. As this happens in particular orientations I could not solve it quickly without damaging the rest of GBs. So I just added a little tolerance in gb_generator.CSL_Bicrystal_Atom_generator which reads as:
# tol = 0.01
self.atoms2[:, 0] = self.atoms2[:, 0] - norm(Or_2[0, :]) # - tol
If this is the case, uncomment the tol, change the number as you see fit.
2- I made some pep8 changes.
Files
oekosheri/GB_code-1.0.2.zip
Files
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Additional details
Related works
- Is supplement to
- https://github.com/oekosheri/GB_code/tree/1.0.2 (URL)