QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhinav on February 12, 2026, 07:17

Title: Geometry optimization using HSE06 DDH
Post by: abhinav on February 12, 2026, 07:17

Why am I unable to use HSE06MetallicLocalDDH, HSE06LocalDDH, or HSE06DDH for the "OptimizeGeometry " module? It shows that OptimizeGeometry requires forces/stress, but the calculator does not allow them. Is there any other way to do that? FYI, I'm working on MXene.