How to fix "ValueError: Occupancy fractions not consistent with size of unit cell" when working with supercells? #2751
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mm04926412
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Pls post an example code with any input files as necessary. |
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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
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