[QE-users] WFs confined within the unit-cell

[EMANUEL ALBERTO MARTINEZ]

Dear Nicola,
thanks a lot for the detailed reply and the references you gave me.
Specifically, I'm dealing with the creation of very large slab Hamiltonians
within the formalism shown in the WannierTools paper,
https://doi.org/10.1016/j.cpc.2017.09.033. So, I wonder if this way of
creating the slab Hamiltonians is always valid. By repeating your original
MLWF TB along one direction and whenever the MLWFs are well-within the unit
cell it certainly works, but if the localization surpasses the unit-cell it
could be no longer valid, right? Maybe in that case, to follow the same
steps shown the paper you need a supercell before as a starting point to
create the slab. Does my question make sense? I hope I was clear enough to
point out the doubt.

Thanks in advance

El lun, 1 ago 2022 a las 18:06, Nicola Marzari (<nicola.marzari at epfl.ch>)
escribió:

> On 01/08/2022 18:03, Nicola Marzari via users wrote:
> > or between different unit cells.
>
> Apologies - I meant:
>
> --> or between different MLWFs in different unit cells.
>
>                         nicola
>
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, SNSF
> Head, Laboratory for Materials Simulations, Paul Scherrer Institut
> Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
>
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