[QE-users] Guidance on Band Structure Calculation with HSE Hybrid Functional

MOSES NTSIFUL moses.ntsiful001 at stu.ucc.edu.gh
Fri Sep 6 12:57:39 CEST 2024


Dear QE Users,

I am working on a band structure calculation for my compound using the
hybrid functional (HSE06). After successfully completing the SCF
calculation, I encountered an error during subsequent NSCF and band
structure calculations: *"Hybrid XC not allowed in non-scf calculations."*

Could you kindly guide me on the correct procedure to perform a band
structure calculation using the Heyd–Scuseria–Ernzerhof (HSE06) hybrid
functional?

Thank you for your assistance.

Regards,
Moses
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