<div dir="ltr">Alright then well it seems the straight forward approach is not going to happen, so my backup question is as follows, if I'm not mistaken, Wannier90 interfaces with Quantum Espresso data, so the question is: Does anyone know if the formatting of Quantum Espresso and Siesta data? If so are they well documented enough for me to translate siesta's outputs into Espresso's so that I can just use them as if they were Espresso data? I of course understand that their internal code is different but surely as they both just output kpoints, eigenvalues etc. the data output should be compatible (unless I've missed some fundamental point).<div><br></div><div>Cheers,</div><div>Jesse Vaitkus </div></div><div class="gmail_extra"><br><div class="gmail_quote">On 15 April 2015 at 20:08, Nick Papior Andersen <span dir="ltr"><<a href="mailto:nickpapior@gmail.com" target="_blank">nickpapior@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Maybe I can chip in here.<div><br></div><div>The Wannier code for siesta is not released and as far as I know it has never been public. The development has stalled on this code.</div><div><br></div><div>The siesta2wannier code I have checked was only functional for serial execution (which is hardly what you want?).</div><div><br></div><div>The implementation of the interface was done by Richard Korytar et al.</div></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">2015-04-15 11:56 GMT+02:00 Nicola Marzari <span dir="ltr"><<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
<br>
Dear Jesse,<br>
<br>
<br>
you might want to ask the siesta developers - I've just checked the<br>
3.2 manual and it doesn't mention that.<br>
<br>
Note that TranSiesta does transport calculations based on Siesta,<br>
QuantumWise sells commercial codes based on TranSiesta to do transport,<br>
and that both Wannier90 and WanT do transport calculations based on<br>
MLWFs calculated with QE or other codes.<br>
<br>
nicola<div><div><br>
<br>
<br>
<br>
<br>
On 15/04/2015 05:52, Jesse Vaitkus wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hello,<br>
<br>
I have recently read a lot of work on MLWFs and I believe they will be<br>
an excellent boon for my transport calculations. I have already<br>
designed and converged all of my structures in SIESTA and was<br>
wondering how to interface your code with it. I assume this is<br>
possible from reading the literature and the line "Currently, as far<br>
as we are aware, the following electronic structure codes interface to<br>
Wannier90: [...] SIESTA" on your downloads page. Any information would<br>
be helpful.<br>
<br>
Cheers,<br>
Jesse Vaitkus<br>
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</blockquote>
<br></div></div><span><font color="#888888">
-- <br>
<br>
------------------------------<u></u>------------------------------<u></u>----------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL</font></span><div><div><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br></div></div><div><div dir="ltr"><div>Kind regards Nick</div></div></div>
</div>
</blockquote></div><br></div>