[Wannier] Wannier90 2.1.0 released

[Giovanni Pizzi]

Dear Giovanni,
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.
The same code is also already committed in the QE SVN, so it will be included in the next release of QE.

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).

Best,
Giovanni


--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

On 16 Jan 2017, at 15:20, Giovanni Cantele <giovanni.cantele at spin.cnr.it<mailto:giovanni.cantele at spin.cnr.it>> wrote:

Hi,

as far as the implementation of non-collinear spin with US pseudo is concerned, is the
pwscf/v6.0/pw2wannier90.f90 included within the new wannier90 2.1.0 the correct interface I should use?

The issue is that therein I still find the line
  IF(any_uspp .and. noncolin) CALL errore('pw2wannier90',&
      'NCLS calculation not implimented with USP',1)
even though by browsing pwscf/v6.0/pw2wannier90.f90 it seems that actually noncolin + uspp is implemented.
I would like just to be sure that if I comment those two lines in pwscf/v6.0/pw2wannier90.f90 I get
the correct file I should use.

Thanks,

   Giovanni


On 14 Jan 2017, at 00:03, Jonathan Yates <jonathan.yates at materials.ox.ac.uk<mailto:jonathan.yates at materials.ox.ac.uk>> wrote:

Dear All,

A new version of Wannier90 (v2.1.0) is now available.
As usual you can download it from http://www.wannier.org

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
see  http://www.wannier.org/doc/CHANGE.log

To highlight a few new features:
* Implementation of the symmetry-adapted Wannier functions (see R. Sakuma, Phys. Rev. B 87, 235109 (2013), courtesy
 of R. Sakuma (Lund University, Sweden), T. Koretsune (Riken, JP),  Y. Nomura (U. Tokyo, JP), Y. Nohara (Atomic-Scale Material
 Simulations, Co., Ltd.), R. Arita (Riken, JP)). Note this is currently only implemented in the PWSCF interface.
* Added the use_ws_distance flag to improve the interpolation of  band structures (courtesy of L. Paulatto, UPMC Paris).
* Non-collinear spins with ultrasoft pseudos now implemented in the pw2wannier90 interface with Quantum ESPRESSO, working
also in parallel (courtesy F. Thoele (ETHZ, CH), T. Koretsune  (Riken, JP), L. Paulatto (UPMC Paris))

The inclusion of features from the wider wannier community has been facilitated by moving the development of Wannier90 to Github.
At our GitHub page https://github.com/wannier-developers/wannier90 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.

The Wannier90 developers





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Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
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--

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it<mailto:giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele


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