Restricting N Atoms Cluster Compositions in USPEX

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Kernel Godwin Enriquez

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Oct 16, 2025, 1:32:58 AMOct 16

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Hello USPEX Users and Developers,

I have been testing and working with USPEX for cluster calculations. Specifically, I would like to test certain compositions of x + y = N for clusters AxBy restricted by the total number of atoms to N. However, I have observed that some of the generated compositions fall outside the range of interest.

I tried using the minAt and maxAt parameters, but based on both the manual and my experience, these seem to apply only to bulk calculations.

Would the correct workaround be to edit the Seeds/compositions file after the first-generation relaxations of the initial population? Or should we instead use the fixed-composition (000) calculation type if we want to strictly control the total number of atoms? The Clusters section of the manual provides limited discussion, and only the 000 calculation type is explicitly mentioned for this structure type.

Any clarification/suggestions/help would be greatly appreciated.

Best regards,
Kernel

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