[Wannier] Using Wannier90 with SIESTA

[Jesse Vaitkus]

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).

Cheers,
Jesse Vaitkus

On 15 April 2015 at 20:08, Nick Papior Andersen <nickpapior at gmail.com>
wrote:

> Maybe I can chip in here.
>
> 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.
>
> The siesta2wannier code I have checked was only functional for serial
> execution (which is hardly what you want?).
>
> The implementation of the interface was done by Richard Korytar et al.
>
> 2015-04-15 11:56 GMT+02:00 Nicola Marzari <nicola.marzari at epfl.ch>:
>
>>
>>
>> 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
>>> _______________________________________________
>>> Wannier mailing list
>>> Wannier at quantum-espresso.org
>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>
>>>
>> --
>>
>> ----------------------------------------------------------------------
>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>>
>> _______________________________________________
>> Wannier mailing list
>> Wannier at quantum-espresso.org
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>>
>
>
>
> --
> Kind regards Nick
>
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