Hi, I’m trying to generate a Special Quasirandom Structure (SQS) for Yttria-Stabilized Zirconia (YSZ) using the fluorite structure in ATAT.
I created a fluorite.lat file with the following settings:
1.0 1.0 1.0 90 90 90
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
0 0 0 A
0.25 0.25 0.25 B
0.75 0.75 0.75 B
I also specified the atomic ratios in rndstr.in (e.g., Zr=0.92, Y=0.08, O=0.96, Vac=0.04).
However, when I run mcsqs, it terminates immediately and always gives the same structure — it seems like the optimization isn’t really being performed.
Is this behavior normal?
Could it be due to my input structure (e.g., too small number of atoms or lack of symmetry)?
How can I fix this so that multiple configurations are explored and the best SQS is selected?
Any help or insight would be greatly appreciated!
Thanks in advance.