[QE-users] band structure with hybrid functional HSE
paulatz at gmail.com
Sun Apr 8 20:45:07 CEST 2018
> Is there a workaround?
The problem is quite fundamental, because in order to get the Fock
operator at a certain k-point you need the wavefunctions on a grid that
is commensurate with it, this can only be done self-consistently.
However, there are a few things you can do.
1. I think you can add k-points to the scf calculation with weight zero,
this is boring (you'll have to specify he grid and the path by hand) and
very computationally expensive.
2. you can interpolate the Fock operator, this should be possible if it
is expressed om a basis of localized wavrfunctions. There is some
development in this direction, but I don't know if it has been
implemented already by someone.
3. You could interpolate the wavefunctions, from Wannier functions. This
is probably impossible in practice.
4. You can interpolate the Hamiltonian, passing through a Wannier basis
representation. This is possible, I have done it, and I've put an
example in the git developement branch
(PP/examples/W90_open_grid_example/). But you need to know, or learn,
how to use Wannier90 (which is a useful skill regardless), and to use
the developement version of qe.
> Stefan Seidl
> users mailing list
> users at lists.quantum-espresso.org
Lorenzo Paulatto - Paris
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