Cell optimisation of Heterostructure

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Rashmi Brahma

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Jan 30, 2026, 3:35:03 AM (3 days ago) Jan 30

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I want to perform a spin-polarised cell optimisation calculation using DZVP-MOLOPT-SR-GTH and PBE-D2. What are the parameters that needs to be included in the input file? I have a heterostructure where I have removed periodicty along X and Y direction and put of vacuum of about 15 angstroms in the z direction.

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