When I do the mcsqs, the parameter -2=… -3=… -4=… affects the last structure? The structures can be obtained by different(-2 -3 -4) values ,but which is the best one, or whether the results from different parameter affect the following calculation of energy by VASP?
The answer is system-dependent.
Generally, if large relaxations are expected (e.g. due to large atomic size mismatch) you would need -3=… -4=… parameters set to larger values. If there are large electrostatic effects then -2 should be larger.
Note that the original SQS formalism initially focused only on pairs!
Thank you, with the different -2 value (from 1 to 12) ,I can obtain the bestsqs structure, the RDF is the same, but the structure seems very different, does the -2 value affects the accuracy of sturcture obtained?
The RDF is the same??? Do you account for different atom types?
What is your -n=… value?