Dear CASM developers,
If i have a (A,Va)(O,Va) oxide with both cation and anion vacancies, first-of-all is it necessary to differentiate the 2 Va by saying Va_A and Va_O in the prim.json? The only issue I found is that CASM cannot recognize anything besides of Va and will treat Va_A and Va_O as true chemical species.
When defining composition axes, I have Va on 2 sublattices that can vary independently, so it has 2 independent_compositions, but when setting references, I should have 3 reference entries.
My question is, when entering each species, do I need to enter Va specifically? If not, the value after each chemical species is atomic fraction, site fraction or what? Do I need to make them add up to 1 or I should leave the value for Vacancy composition?
Thanks!
Dear CASM developers,
If i have a (A,Va)(O,Va) oxide with both cation and anion vacancies, first-of-all is it necessary to differentiate the 2 Va by saying Va_A and Va_O in the prim.json? The only issue I found is that CASM cannot recognize anything besides of Va and will treat Va_A and Va_O as true chemical species.
When defining composition axes, I have Va on 2 sublattices that can vary independently, so it has 2 independent_compositions, but when setting references, I should have 3 reference entries.
My question is, when entering each species, do I need to enter Va specifically? If not, the value after each chemical species is atomic fraction, site fraction or what? Do I need to make them add up to 1 or I should leave the value for Vacancy composition?
Thanks!