[Wannier] How to plot hybrid functional bandstrucutre in QE using MLWF?

[Jonathan Yates]

On 21 May 2013, at 04:00, sheleon <sheleonzhang at gmail.com> wrote:

> 
> Hi,
> Recently, i wanna using the hybrid functionals implemented in QE(5.0.3),
> however, the non-self-consistent calculation with required k point can
> not be performed using hybrid functionals.
> As i know, if i do a scf calculation using a non-shift kpoint like 8 8 8
> 0 0 0, it contains all the kpoints that i need in the
> wannier-interplotation. So, i am wondering how should i read the
> electron density and potential generate by the scf calculation and just
> output the kpoint that i need (4 4 4) in wannier calculation?

 It should be possible to edit pw2wannier90.f90 to do what you want (nothing to do with the density or potential - just the wave-functions). It would really be a matter of accurate book-keeping within the code, rather than new routines. Personally, I think that would be a bit tedious. Could you not simply use the same k-points as for the SCF calculation?

Jonathan




-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/