[Wannier] Using Wannier90 with SIESTA

[Nicola Marzari]

Dear Jesse,


you might want to ask the siesta developers - I've just checked the
3.2 manual and it doesn't mention that.

Note that TranSiesta does transport calculations based on Siesta,
QuantumWise sells commercial codes based on TranSiesta to do transport,
and that both Wannier90 and WanT do transport calculations based on
MLWFs calculated with QE or other codes.

				nicola




On 15/04/2015 05:52, Jesse Vaitkus wrote:
> Hello,
>
> I have recently read a lot of work on MLWFs and I believe they will be
> an excellent boon for my transport calculations. I have already
> designed and converged all of my structures in SIESTA and was
> wondering how to interface your code with it. I assume this is
> possible from reading the literature and the line "Currently, as far
> as we are aware, the following electronic structure codes interface to
> Wannier90: [...] SIESTA" on your downloads page. Any information would
> be helpful.
>
> Cheers,
> Jesse Vaitkus
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>

-- 

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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL