[Wien] Volume optimization

[Ali Baghizhadeh]

Dear Wien2k users

I am working on a hexagonal structure of YMnO3 epitaxial thin film. I have experimental c-constant for different substrates, and I like to estimate a-constant from DFT (assuming a unit cell similar to bulk one). Looking at Optimize option, I could not figure out how to fix "c" and relax "a". Seems I can either optimize volume or c/a ratio or both, not c or a alone. Is there any way to proceed with this calculation? Would it be more rational if I relax atomic positions first, with experimental c-constant and theoretical a-constant?

Thank you in advance
Ali

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