From elias.assmann at gmail.com  Wed Feb 12 19:50:53 2014
From: elias.assmann at gmail.com (Elias Assmann)
Date: Wed, 12 Feb 2014 19:50:53 +0100
Subject: [Wannier] wien2wannier release 1.0-beta
Message-ID: <52FBC28D.7020906@gmail.com>

Dear Wien2k users,

A new version of wien2wannier (1.0-beta), the interface from Wien2k to 
Wannier90, is available at

 
http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/

The new version is tagged as a ?beta? release until it has been more 
thoroughly tested.  Nonetheless, it is fully functional and you are 
encouraged to use this version.  Bug reports to 
<wien2wannier at ifp.tuwien.ac.at> will be appreciated.

New features include:

  * more flexible and powerful specification of initial projections 
(e.g., arbitrary rotations are supported)

  * fix handling of k-points for various lattice types

  * wien2wannier may now be used under the terms of the GNU GPL

Please see the file ?NEWS? in the distribution for more information.

-- 
Elias Assmann (TU Wien)

Wien2Wannier: maximally localized Wannier functions
               from linearized augmented plane waves

<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/> 



From pikuwww.mondal at gmail.com  Fri Feb 14 06:03:30 2014
From: pikuwww.mondal at gmail.com (Wasim Mondal)
Date: Fri, 14 Feb 2014 10:33:30 +0530
Subject: [Wannier] (no subject)
Message-ID: <CABETywsHaPcZ0FWo7cB0cmiWyhh=hguzi5kbDHQQ7f0jG8Nw9Q@mail.gmail.com>

Dear wannier90 experts,
      My name is  wasim.  I am Ph.D student working in JNCASR, India. I
have following two questions:


1. wannier function spredaing should be size of  the unit cell.

          Lets I am considering a cubic unit cell having lattice parameter
4.00 Angstrom. I have constructed 3 t2g wannier function having spread 14
A^2 total spread is 42 A^2. then Is it OK?



2. why with the increase in k-mesh wannier function spreading is changing?



regards
wasim
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From nicola.marzari at epfl.ch  Fri Feb 14 13:59:05 2014
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Fri, 14 Feb 2014 13:59:05 +0100
Subject: [Wannier] (no subject)
In-Reply-To: <CABETywsHaPcZ0FWo7cB0cmiWyhh=hguzi5kbDHQQ7f0jG8Nw9Q@mail.gmail.com>
References: <CABETywsHaPcZ0FWo7cB0cmiWyhh=hguzi5kbDHQQ7f0jG8Nw9Q@mail.gmail.com>
Message-ID: <52FE1319.6010607@epfl.ch>

On 14/02/2014 06:03, Wasim Mondal wrote:
> Dear wannier90 experts,
>        My name is  wasim.  I am Ph.D student working in JNCASR, India. I
> have following two questions:
>
>
> 1. wannier function spredaing should be size of  the unit cell.
>
>            Lets I am considering a cubic unit cell having lattice
> parameter 4.00 Angstrom. I have constructed 3 t2g wannier function
> having spread 14 A^2 total spread is 42 A^2. then Is it OK?
>
>


Dear Wasim,

these look large to me - but plot them, and see if they look
good, or if they reproduce the band structure you are aiming at.

> 2. why with the increase in k-mesh wannier function spreading is changing?
>


Because spreads and centers are calculated as finite differences in
reciprocal space - the finer the sampling, the more accurate the
results. Centers converge much faster than spreads.

				nicola


----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL


From nicola.marzari at epfl.ch  Mon Feb 24 09:38:56 2014
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Mon, 24 Feb 2014 09:38:56 +0100
Subject: [Wannier] test message
Message-ID: <530B0520.2050704@epfl.ch>



Dear All,


just a test message to check that the listserver is up and running,
after the recent reboot of qe-forge et al.

Greetings to all,

				nicola


----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL