My goal is to enumerate all possible structures of 2 dopants in a 96-atom cubic supercell, but the "genstr" code generates all the structures with the number of dopants ranging from 0 to 96, which takes up extremely long computing time and super large storage space. I’m wondering if there is a way to generate only the desired structures with a given number of dopants? Many thanks!
Instead of genstr, you may try to generate the structures by using mmaps with a crange.in file to fix the dopant concentration C, e.g.:
1.0C >= 0.0208
1.0C <= 0.0209
Alternatively, assuming the parent lattice is fixed, you can first generate the structure without dopants and write a script to modify the structure by replacing 2 out of 96 atoms with the dopant. This will result in ~4k structures, which may be significantly reduced depending on the crystal symmetry.
I hope one of the above will help.