Hi, I would like to know how many atoms can a unit cell have. I was trying to use the chemical cell of a NaCl structured compound (27 atoms) and Exciting couldn’t handle it.
I know that if you turn primcell = true, the cell is reduced to just two atoms, but I want to add an impurity atom to the structure (to simulate a ternary compound with low molar fraction of one of the elements), and I will need a unit cell somehow big.
Thanks for your support,
E.
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The maximum number is set at 200 atoms per species, but this can be increased easily. You are probably running out of memory on your machine - try decreasing rgkmax.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hi, I would like to know how many atoms can a unit cell have. I was trying to use the chemical cell of a NaCl structured compound (27 atoms) and Exciting couldn’t handle it.
I know that if you turn primcell = true, the cell is reduced to just two atoms, but I want to add an impurity atom to the structure (to simulate a ternary compound with low molar fraction of one of the elements), and I will need a unit cell somehow big.
Thanks for your support,
E.
The maximum number is set at 200 atoms per species, but this can be increased easily. You are probably running out of memory on your machine - try decreasing rgkmax.