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Dear Giovanni,
<div class="">yes, if you are using QE v6.0, you should replace the pw2wannier90.f90 code with the file distributed with Wannier90 in the pwscf/v6.0 folder.</div>
<div class="">The same code is also already committed in the QE SVN, so it will be included in the next release of QE.</div>
<div class=""><br class="">
</div>
<div class="">Indeed, the line you mention is still there: it, however, appears only inside the function that computes the uHu and uIu files. I think that these have not been upgraded yet to support USPP with noncolin. Instead, if you need just the mmn, amn,
… files for Wannierization, USPP are now implemented (and you should not need to comment those two lines).</div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class="">Giovanni</div>
<div class=""><br class="">
</div>
<div class="">
<div class=""><br class="">
<div class="">
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-- </div>
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Giovanni Pizzi</div>
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
Theory and Simulation of Materials and MARVEL, EPFL</div>
<div class=""><a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a></div>
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<a href="http://nccr-marvel.ch/en/people/profile/giovanni-pizzi" class="">http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</a></div>
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<blockquote type="cite" class="">
<div class="">On 16 Jan 2017, at 15:20, Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div class="">Hi,<br class="">
<br class="">
as far as the implementation of non-collinear spin with US pseudo is concerned, is the<br class="">
pwscf/v6.0/pw2wannier90.f90 included within the new wannier90 2.1.0 the correct interface I should use?<br class="">
<br class="">
The issue is that therein I still find the line<br class="">
IF(any_uspp .and. noncolin) CALL errore('pw2wannier90',&<br class="">
'NCLS calculation not implimented with USP',1)<br class="">
even though by browsing pwscf/v6.0/pw2wannier90.f90 it seems that actually noncolin + uspp is implemented.<br class="">
I would like just to be sure that if I comment those two lines in pwscf/v6.0/pw2wannier90.f90 I get<br class="">
the correct file I should use.<br class="">
<br class="">
Thanks,<br class="">
<br class="">
Giovanni<br class="">
<br class="">
<br class="">
<blockquote type="cite" class="">On 14 Jan 2017, at 00:03, Jonathan Yates <<a href="mailto:jonathan.yates@materials.ox.ac.uk" class="">jonathan.yates@materials.ox.ac.uk</a>> wrote:<br class="">
<br class="">
Dear All,<br class="">
<br class="">
A new version of Wannier90 (v2.1.0) is now available.<br class="">
As usual you can download it from <a href="http://www.wannier.org" class="">http://www.wannier.org</a><br class="">
<br class="">
This release has contributions from many people, and the list of new features and their authors can be found in the changelog for v.2.1.0
<br class="">
see <a href="http://www.wannier.org/doc/CHANGE.log" class="">http://www.wannier.org/doc/CHANGE.log</a><br class="">
<br class="">
To highlight a few new features:<br class="">
* Implementation of the symmetry-adapted Wannier functions (see R. Sakuma, Phys. Rev. B 87, 235109 (2013), courtesy<br class="">
of R. Sakuma (Lund University, Sweden), T. Koretsune (Riken, JP), Y. Nomura (U. Tokyo, JP), Y. Nohara (Atomic-Scale Material
<br class="">
Simulations, Co., Ltd.), R. Arita (Riken, JP)). Note this is currently only implemented in the PWSCF interface.<br class="">
* Added the use_ws_distance flag to improve the interpolation of band structures (courtesy of L. Paulatto, UPMC Paris).<br class="">
* Non-collinear spins with ultrasoft pseudos now implemented in the pw2wannier90 interface with Quantum ESPRESSO, working<br class="">
also in parallel (courtesy F. Thoele (ETHZ, CH), T. Koretsune (Riken, JP), L. Paulatto (UPMC Paris))<br class="">
<br class="">
The inclusion of features from the wider wannier community has been facilitated by moving the development of Wannier90 to Github.<br class="">
At our GitHub page <a href="https://github.com/wannier-developers/wannier90" class="">
https://github.com/wannier-developers/wannier90</a> you will find information on contributing to Wannier90 as well as details of projects already underway. So if you have a new feature you want contribute you can fork the project, add the feature and when ready
submit a pull request for inclusion in the next release of Wannier90.<br class="">
<br class="">
The Wannier90 developers<br class="">
<br class="">
<br class="">
<br class="">
<br class="">
<br class="">
-- <br class="">
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK<br class="">
tel: +44 (0)1865 612797 <a href="http://users.ox.ac.uk/~oums0549/" class="">http://users.ox.ac.uk/~oums0549/</a><br class="">
<br class="">
_______________________________________________<br class="">
Wannier mailing list<br class="">
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http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier<br class="">
<br class="">
</blockquote>
<br class="">
<br class="">
<br class="">
-- <br class="">
<br class="">
Giovanni Cantele, PhD<br class="">
CNR-SPIN<br class="">
c/o Dipartimento di Fisica<br class="">
Universita' di Napoli "Federico II"<br class="">
Complesso Universitario M. S. Angelo - Ed. 6<br class="">
Via Cintia, I-80126, Napoli, Italy<br class="">
e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">
Phone: +39 081 676910<br class="">
Skype contact: giocan74<br class="">
<br class="">
ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">
Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
<br class="">
<br class="">
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</blockquote>
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