Dear Dr. Axel,
It is very kind of you to share your excellent work from which I have learned a lot.
After carefully reading all the content of this forum, there are still several questions in my mind so far.
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What is the main difference between the SQS and MCSQS ?
Should it be that the SQS uses a CE+DFT calculation with an exhaustive enumeration while the MCSQS only uses CE+MCMC without an exhaustive enumeration ?
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How to estimate the accuracy of the SQS ?
Is there only comparison with the other results from experiment or calculations ?
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For a given structure and its corresponding cluster.out file, how to calculate the Objective_function ?
Or in other word, is there any other way to calculate the Objective_function except for writing script codes by myself ?
That is all.
Any help regarding this would be highly appreciated.