I’m not sure if I understand how mcsqs works properly. I believe it tries to match correlations in nearest neighbour clusters to those in a random structure, how then do these -2 -3 -4 -5 -6 options in corrdump come into play is something I fail to understand. Please help me understand them better. Also, what would be an optimum way to use these and corrdump in general? Thanks in advance.
The -2=… etc. options determine which correlations mcsqs will try to match to the disordered states values. A "traditional" sqs only seeks to match the pair correlations up to some distance [d], so you would set -2=[d] . In some cases (e.g. if there are large size mismatches), multibody correlations beyong pairs may be important, so you could set the -3=[some other distance <= d] and -4=etc. options as well.
BTW, I just found a nice tutorial: https://grandcentral.apam.columbia.edu:5555/tutorials/dft_procedures/sqs/index.html and of course there is always to original reference https://doi.org/10.1103/PhysRevLett.65.353 and the ATAT manual!
Dear Dr Axel,
Sorry for the late response. I understood the use and nuance of these options while generating, perhaps, hundreds of SQS. Thank you for guiding me and for the resources.
Yours sincerely,
Hitanshu Sachania
Indian Institute of Technology Madras
(I’m not sure if messages in such a forum should have an email like construct, nevertheless doing so out of the lack of surety.)