<div dir="ltr"><div class="gmail_default" style="font-family:courier new,monospace;font-size:small;color:rgb(0,0,0)">Dear Jonathan<br><br></div><div class="gmail_default" style="font-family:courier new,monospace;font-size:small;color:rgb(0,0,0)">
abinit is running wannier90 as alibrary, so it has an interface to v1.2 of wannier90.<br><br></div><div class="gmail_default" style="font-family:courier new,monospace;font-size:small;color:rgb(0,0,0)">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 <br>
</div><div class="gmail_default" style="font-family:courier new,monospace;font-size:small;color:rgb(0,0,0)">EXCLUDE_BANDS is not avowed in *win file, the number of band equal to those of wannier.<br><br></div><div class="gmail_default" style="font-family:courier new,monospace;font-size:small;color:rgb(0,0,0)">
Hichem<br></div><div class="gmail_default" style="font-family:courier new,monospace;font-size:small;color:rgb(0,0,0)"><br> <br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, May 12, 2014 at 7:35 AM, <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span> wrote:<br>
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1. Re: postw90-2.0.0 on top of wannier90-1.2 (Jonathan Yates)<br>
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Message: 1<br>
Date: Sun, 11 May 2014 19:52:53 +0000<br>
From: Jonathan Yates <<a href="mailto:jonathan.yates@materials.ox.ac.uk">jonathan.yates@materials.ox.ac.uk</a>><br>
Subject: Re: [Wannier] postw90-2.0.0 on top of wannier90-1.2<br>
To: "<<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>>" <<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>><br>
Message-ID: <<a href="mailto:2DFE472E-1368-44A0-A8F1-0BB69ECDF0E7@materials.ox.ac.uk">2DFE472E-1368-44A0-A8F1-0BB69ECDF0E7@materials.ox.ac.uk</a>><br>
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On 9 May 2014, at 15:48, Hichem Ben Hamed <<a href="mailto:hichembhd@gmail.com">hichembhd@gmail.com</a>> wrote:<br>
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> Dear All<br>
><br>
><br>
> is it possible to run postw90 from the last version on top of results obtained by Abinit which uses the version 1.2.<br>
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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.<br>
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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.<br>
<br>
Two caveats:<br>
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.<br>
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.<br>
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Jonathan<br>
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--<br>
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK<br>
tel: +44 (0)1865 612797 <a href="http://users.ox.ac.uk/~oums0549/" target="_blank">http://users.ox.ac.uk/~oums0549/</a><br>
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SMARTER4 conference 1-4 September 2014 <a href="http://www.ccpnc.ac.uk/smarter4" target="_blank">http://www.ccpnc.ac.uk/smarter4</a><br>
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End of Wannier Digest, Vol 76, Issue 6<br>
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