I wish to use mcsqs to generate supercells of a fixed size, where I fix the number of atoms in each direction rather than the multiple of primitive cell in each direction.
I know that sqscell.out files are how to fix a supercell size. For example, one way to write an sqscell.out file for a 2x2x2 supercell is:
1
2 0 0
0 2 0
0 0 2
However, I wish to create sqscell.out files specifying a fixed geometries such as a 2x2x 2.5 supercell to allow me to have a fixed supercell that is, say 4 atoms x 4 atoms x 5 atoms (for an fcc structure). However, the below doesn’t seem to work:
1
2 0 0
0 2 0
0 0 2.5
Any suggestions would be much appreciated!