[Wannier] Wannier Digest, Vol 76, Issue 6

[Hichem Ben Hamed]

Dear Jonathan

abinit is running wannier90 as alibrary, so it has an interface to v1.2 of
wannier90.

By the way, I successfully got the DOS by using v.2 on the top of
calculations made within v1.2 only if the keyword
EXCLUDE_BANDS is not avowed in *win file, the number of band equal to those
of wannier.

Hichem




On Mon, May 12, 2014 at 7:35 AM, <wannier-request at quantum-espresso.org>wrote:

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>    1. Re: postw90-2.0.0 on top of wannier90-1.2 (Jonathan Yates)
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>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 11 May 2014 19:52:53 +0000
> From: Jonathan Yates <jonathan.yates at materials.ox.ac.uk>
> Subject: Re: [Wannier] postw90-2.0.0 on top of wannier90-1.2
> To: "<wannier at quantum-espresso.org>" <wannier at quantum-espresso.org>
> Message-ID: <2DFE472E-1368-44A0-A8F1-0BB69ECDF0E7 at materials.ox.ac.uk>
> Content-Type: text/plain; charset="Windows-1252"
>
>
> On 9 May 2014, at 15:48, Hichem Ben Hamed <hichembhd at gmail.com> wrote:
>
> > Dear All
> >
> >
> > is it possible to run postw90 from the last version on top of results
> obtained by Abinit which  uses the version 1.2.
>
> It isn?t. I can?t precisely remember why, but running postf90.x after an
> older version of wannier90.x won?t work. We assume you are running the same
> release of both wannier90 and postw90.
>
> I don?t use abinit, so you might have to help me with this - why does
> abinit use Wannier90 1.2? Is it because it is running wannier90 in library
> mode? If so can you not get it to write out the *.eig *.mmn *.amn files and
> run wannier90 v2.0 in stand-alone mode using those files? The format of the
> basic input files (i.e. *.eig *.mmn *.amn) have not changed since the 1st
> release.
>
>  Two caveats:
>    If you are running with spinors then there might be a compatibility
> issue with the nnkp file wannier90 generates. If that is the issue I should
> talk to the abinit developers to sort that out.
>    If you want to use any of the berry phase or spin properties in postw90
> then you will need abinit to create some extra files. I don?t know if these
> have been coded up for abinit - again something to check with the
> developers.
>
> Jonathan
>
>
>
>
>
> --
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1
> 3PH, UK
> tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/
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> End of Wannier Digest, Vol 76, Issue 6
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