Comments (2)
If you have so small atomic substitution, you should not have such error. Please refer to tutorial, were I discussed some approaches in some specific cases.
https://orex.github.io/supercell/docs/tutorial/
In general, such case is can be solved only by reducing the supercell size, of change occupation numbers.
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Related Issues (20)
- Problem to initiate the supercell calculation for a Garnet structure HOT 4
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