heterostructure calculation

Najwa Harrati

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Mar 8, 2022, 9:07:28 AM3/8/22

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Dear USPEX support team,
how can I use USPEX to launch calculations for heterostructures, I have looked in all the examples but unfortunately none of them deal with the case of heterostructures please have you any idea that can help me to perform this calculation ?
Thank you for any feedback!

Regards,
NAJWA

Abdullah Maruf

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Mar 8, 2022, 9:50:42 PM3/8/22

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Can you explain why you'd need to "generate" heterostcture (in 2D, right?) through such evolutionary search algorithm? Beacuse USPEX can work with only compositional variation under specific physical conditions, and heterostctures by definition do not fall in that category (directly). What one can potentially do is, generating two (or more) different materials structures with similar condition in USPEX and combine them afterwards (while also noting their lattice mismatch) to perform subsequent calculations on that heterostcture.

Regards,

Abdullah

Najwa Harrati

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Mar 9, 2022, 3:18:37 AM3/9/22

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thank you for your return, I completely agree with you, and your suggestion

Regards,

Najwa

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