Sqs2tdb output syntax

Alloy Theoretic Automated Toolkit (ATAT)
1

Hello, and thank you in advance.

I am trying to generate a 50:50 A(x)B(1-x)O2 Rutile mcsqs and am a little confused as to the sqs2tdb syntax.

I have managed to use sqs2tdb to generate a str.in file with the correct stoichiometry, and even looks reasonably mixed, once I adjust the lattice parameters to appropriate lengths. However, I have a "wait" file and empty "str.out" present in the same directory.

The only documentation I can find stated that if a wait file is present, "first principles calculations" are needed.

My questions are as follows:

  1. What is the difference between the str.in and the str.out files?

  2. What first principles calculations does the wait file specifically want me to carry out?

  3. Is the str.in file simply the corresponding bestsqs.out file found in /atat/data/sqsdb/, only with specific atomic species assignments? In which case, it should be fine to use?