[Wannier] MPI

[Nick Papior]

Dear Haichang Lu,

If you want to perform large scale transport calculation with both
MPI+OpenMP parallelization you may utilize sisl and TBtrans.

See this latest mail on the W90 mailing list:
http://mailman.qe-forge.org/pipermail/wannier/2017-April/001352.html

In essence, sisl lets you extract the tight-binding parameters from W90,
and TBtrans is the transport code which implements an advanced inversion
algorithm + enables N >= 1 electrodes, among other things.

2017-04-25 15:51 GMT+02:00 Mostofi, Arash <a.mostofi at imperial.ac.uk>:

> Dear Haicheng,
> Quantum transport is not parallelised yet - though it would be relatively
> straightforward to do so. It’s on the list of things to do for a future
> release. If anyone is interested in carrying out the coding themselves and
> contribute it to the code, please get in touch with me and I’d be happy to
> advise.
> Best wishes,
> Arash
>
> —
> Arash Mostofi — www.mostofigroup.org
> Director, CDT in Theory and Simulation of Materials
> Director, Thomas Young Centre @Imperial
> Imperial College London
>
> On 25 Apr 2017, at 11:49, Haichang Lu <hl432 at cam.ac.uk> wrote:
>
> Dear all,
> I found that serial calculation of wannier90 might be time consuming.
> However, wannier.x is serial executable. I wonder if there is way of
> calculate transport properties (quantum not boltzmann) using MPI executable
> file?
>
> --
> Haichang Lu
> Department of Engineering , University of Cambridge
>
> Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge
> CB3 0FA, United Kingdom
>
> St. Edmund's college
> Tel: +44(0) 7778 392573 <+44%207778%20392573>
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>


-- 
Kind regards Nick
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