Closed Satinelamp closed 2 years ago
Supercell is not working in such way. The output configurations have fixed composition. Composition you can vary by yourself, using, for example, -p
parameter. See tutorial
https://orex.github.io/supercell/docs/tutorial/
and supercell paper
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-016-0129-3
In my case, why does supercell
program choose Cd
elecment instead of Zn
?
Let's say that this is a random choice.
I create a cif file that only contains two atoms:
I expect
supercell
would output 2 configurations, which contain one type of atom in the unit cell, respectively, but there is only one output configuration, here is the output:Here are the detailed log and cif files I use. cif.zip
output.txt