[QE-developers] Hybrid functional band structure calculation

[dario rocca]

Dear Shuyang,

As the error message says you cannot do a non-scf calculation with hybrid
functionals (namely, you cannot set calculation='bands' or 'nscf').
As an alternative way to compute the bands with PBE0, you can perform a
PBE0 scf calculation with nbnd equal to the number of bands you want to
compute
and by choosing the densest k-point grid you can afford. Then, you can
extract with a script the bandstructure from the scf calculations by
selecting
high symmetry k-points and the other k-points that lie in between two high
symmetry points.
Of course at first you have to make sure that the k-point grid you chose
contains enough k-points to obtain a reasonably smooth bandstructure.
Best,

Dario

On Sun, May 6, 2018 at 3:43 PM, Shuyang Yang <shuyang1 at andrew.cmu.edu>
wrote:

> Hi,  All,
>
> After I run the scf calculation with PBE0, I want to use
> calculation=‘bands’ with PBE0, but this message occurs:
>
> Error in routine setup (1):
>      hybrid XC not allowed in non-scf calculations
>
> Does any one know how to fix it ? Or how can I calculate the hybrid
> function band structure in the right way.
> My qe version is 6.1
>
> Best,
> Shuyang,
> Carnegie Mellon University
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