[QE-users] Hybrid vc-relax

[Mona Asadinamin]

Hi,

I want to do hybrid calculations (HSE06) by changing the cell size manually. I have done PBE calculations first and then changed the cell size (in the case of a cubic structure, only one parameter) by 0.001 bohr increments around the optimized value found by PBE.

Considering that vc-relax is not implemented for hybrid functionals, is this a reasonable approach?

Best regards;

Mona Asadi Namin
Graduate student
Center for simulational physics
University of Georgia
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Email:mona.a at uga.ed<mailto:mona.a at uga.edu>u<mailto:mona.a at uga.edu>


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