Dear all,

how to calculate a band structure  with hybrid functionals, for example HSE.

The problem is the non-self-consistent field calculation (nscf) which is not 
allowed for hybrid  functionals.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        60
     from setup  : error #         1
     hybrid XC not allowed in non-scf calculations

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Is there a workaround?


Best,
Stefan Seidl


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  • [QE-users] band struc... stefan.se...@physik.uni-regensburg.de (Stefan Seidl)

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