How to fix "ValueError: Occupancy fractions not consistent with size of unit cell" when working with supercells? #2751
Unanswered
mm04926412
asked this question in
Q&A
Replies: 1 comment
-
Pls post an example code with any input files as necessary. |
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
Hello
In order to get a more representative ordered cell using the orderdisorder transformation, I am first transforming the cell into a supercell. Applying the ordering transformation after the supercell transformation seems to cause the above error. How might I fix this?
Thanks
Beta Was this translation helpful? Give feedback.
All reactions