From nicola.marzari at epfl.ch  Sat Sep  8 20:46:34 2012
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Sat, 08 Sep 2012 20:46:34 +0200
Subject: [Wannier] Wannier90-VASP: Dipole moment of isolated H20
In-Reply-To: <96EAA162-45F6-4EC4-BC3F-4C1D6BB8E093@ifi.unicamp.br>
References: <96EAA162-45F6-4EC4-BC3F-4C1D6BB8E093@ifi.unicamp.br>
Message-ID: <504B928A.9020406@epfl.ch>



Dear Maurice,


not sure if this ever had a follw up. Note that the Wannier formalism
uses a reciprocal space representation to descrive <r> and <r^2> - so
quantities like the spreads (very much so) and the centers (much less)
depend on k-point sampling (or one the size of the unit cell, if using 
gamma sampling) much mroe that one usually expects - you could have
used a k-point mesh fine enough to converge the electronic structure
(or a supercell largge enough), but not enough to converge the 
Wannier-related quantities.

For your water molecule, you should be able to calculate its dipole in
real space just as a charge integral in space, or using a Wannier code -
and you could plot convergence of these quantities.

Some comments on this matter should be also in an old PRB of Umari and
Pasquarello.

All the best,
	
		nicola





On 26/06/2012 19:25, Maurice de Koning wrote:
> Hello all,
>
> We have started using the Wannier 90 interface to VASP and as a first test case we are trying to
> reproduce the Wannier centers for the isolated water molecule as in the paper by Silvestrelli and Parrinello (JCP 111 3572,1999).
>
> Using the PAW approach, the PBE xc functional, a cubic periodic box with side 10.6 Angstrom, a plane-wave kinetic energy cut-off of 1000 eV and Gamma-point sampling, the
> relaxed geometry of the water molecule is identical to that reported by Silvestrelli, with an O-H distance of 0.972 Angstroms and an internal angle of 104.4 degrees.
>
> However, when using the Wannier90 interface to VASP, the Wannier centers that we obtain do not coincide with those reported in Silvestrelli. The position of the Wannier
> centers corresponding to the lone pairs are reasonable. We find distances of 0.306 Angstroms from the oxygen ion, and an internal angle of 120.8 degrees, which agrees reasonably well with the  values of 0.300 Angstrom and 126.4 degrees reported by Silvestrelli.
>
> The WFCs associated with the electrons in the covalent bonds, however, are very different. We find a distance from the oxygen ion of 0.47 Angstrom versus a value of 0.53 Angstrom reported by Silvestrilli. These differences lead to quite a different electric dipole moment.
>
> Any suggestions as to what might be the reason for these discrepancies?
>
> Cheers,
>
> Maurice
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>


-- 

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


From huanghq at phys.tsinghua.edu.cn  Thu Sep 13 04:10:58 2012
From: huanghq at phys.tsinghua.edu.cn (Hua-Qing Huang)
Date: Thu, 13 Sep 2012 10:10:58 +0800
Subject: [Wannier] center of MLWF
Message-ID: <20120913021058.M85754@phys.tsinghua.edu.cn>

Dear all,
  I calculated MLWF of polyyne (Carbon chain) according to PRB 69, 035108(2004).   
This paper point out that there are sigma orbital localized both on single C-C 
and triple bonds and two pi orbitals in the middle of each triple bond, related 
by a 90 degree rotation around the axis. However, my calculation indicate that 
there is a sigma obital localized on single C-C bond. Other three orbitals are 
localized between two C atoms (triple bond) which differ by a 120 degree 
rotation. The center of these triple bond orbitals form a triangle in the middel 
vertical plane of the triple bond. The isosurfaces of all these MLWF are shown 
in fig. Why the position of the MLWF centers are different from the reference? 
Is there anyone who can explain it?

--  
Huaqing Huang 
Ph.D. candidate 
Group of Condensed Matter Theory 
Department of Physics 
Tsinghua University 
Beijing, 100084 
P.R.CHINA 
Tel: 86-10-62772784

-------------- next part --------------
A non-text attachment was scrubbed...
Name: Polyyne_centres +supercell.xyz
Type: application/octet-stream
Size: 631 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120913/ac57703f/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: MLWF.jpg
Type: image/jpeg
Size: 41036 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120913/ac57703f/attachment.jpg>

From stewart at cnf.cornell.edu  Wed Sep 19 18:07:55 2012
From: stewart at cnf.cornell.edu (Derek Stewart)
Date: Wed, 19 Sep 2012 12:07:55 -0400
Subject: [Wannier] Best Quantum Espresso version to use with Wannier
Message-ID: <5059EDDB.70804@cnf.cornell.edu>

Hi everyone,

I have just finished install wannier90 (version 1.2) and I would like to 
interface it with Quantum Espresso.  I noticed that the wannier files 
for use with QE on the webpage are for versions 4.1.2 and 3.2.3.  Based 
on this, I would assume that QE version 4.1.2 would be the best to use 
with Wannier90.

I was wondering if anyone had developed files to work with the newer 
versions of Quantum Espresso (i.e 4.3.2 or the new 5.0).

Thanks,

Derek

-- 
################################
Derek Stewart, Ph. D.
Senior Research Associate
http://sites.google.com/site/dft4nano/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856





From giovanni.pizzi at epfl.ch  Wed Sep 19 18:49:18 2012
From: giovanni.pizzi at epfl.ch (Giovanni Pizzi)
Date: Wed, 19 Sep 2012 16:49:18 +0000
Subject: [Wannier] Best Quantum Espresso version to use with Wannier
In-Reply-To: <5059EDDB.70804@cnf.cornell.edu>
References: <5059EDDB.70804@cnf.cornell.edu>
Message-ID: <F4EA05B8FEAC2545A2F11B7CA929F49A92D0C5@REXMF.intranet.epfl.ch>

Dear Derek,
Wannier90 is compatible with all recent versions of QE including 5.0 (and 5.0.1), and I would suggest that you use the most recent QE version (which may also fix bugs and have new features).

The QE files provided with wannier90 should work with the recent QE versions.
It may however happen that some input flags have been renamed in QE or moved from one namelist to another; should you encounter any problem, please post it on this list so that we can update the example files for the new wannier90 release.

Best,
Giovanni
--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 319 (B?timent MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31159



On 19 Sep 2012, at 6:07 PM, Derek Stewart wrote:

Hi everyone,

I have just finished install wannier90 (version 1.2) and I would like to
interface it with Quantum Espresso.  I noticed that the wannier files
for use with QE on the webpage are for versions 4.1.2 and 3.2.3.  Based
on this, I would assume that QE version 4.1.2 would be the best to use
with Wannier90.

I was wondering if anyone had developed files to work with the newer
versions of Quantum Espresso (i.e 4.3.2 or the new 5.0).

Thanks,

Derek

--
################################
Derek Stewart, Ph. D.
Senior Research Associate
http://sites.google.com/site/dft4nano/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856



_______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org
http://www.democritos.it/mailman/listinfo/wannier

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120919/d3bd5d06/attachment.html>

From giovanni.pizzi at epfl.ch  Wed Sep 19 19:27:05 2012
From: giovanni.pizzi at epfl.ch (Giovanni Pizzi)
Date: Wed, 19 Sep 2012 17:27:05 +0000
Subject: [Wannier] Best Quantum Espresso version to use with Wannier
In-Reply-To: <F4EA05B8FEAC2545A2F11B7CA929F49A92D0C5@REXMF.intranet.epfl.ch>
References: <5059EDDB.70804@cnf.cornell.edu>
	<F4EA05B8FEAC2545A2F11B7CA929F49A92D0C5@REXMF.intranet.epfl.ch>
Message-ID: <F4EA05B8FEAC2545A2F11B7CA929F49A92D222@REXMF.intranet.epfl.ch>

Hi Derek,
just to avoid confusion: what I mean is that you don't need to modify/patch (recent versions of) QE but you can simply use it together with Wannier90 v1.2; the 'QE files' I was referring to are the input files.

Best!

Giovanni

--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 319 (B?timent MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31159



On 19 Sep 2012, at 6:49 PM, Giovanni Pizzi wrote:

Dear Derek,
Wannier90 is compatible with all recent versions of QE including 5.0 (and 5.0.1), and I would suggest that you use the most recent QE version (which may also fix bugs and have new features).

The QE files provided with wannier90 should work with the recent QE versions.
It may however happen that some input flags have been renamed in QE or moved from one namelist to another; should you encounter any problem, please post it on this list so that we can update the example files for the new wannier90 release.

Best,
Giovanni
--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 319 (B?timent MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31159



On 19 Sep 2012, at 6:07 PM, Derek Stewart wrote:

Hi everyone,

I have just finished install wannier90 (version 1.2) and I would like to
interface it with Quantum Espresso.  I noticed that the wannier files
for use with QE on the webpage are for versions 4.1.2 and 3.2.3.  Based
on this, I would assume that QE version 4.1.2 would be the best to use
with Wannier90.

I was wondering if anyone had developed files to work with the newer
versions of Quantum Espresso (i.e 4.3.2 or the new 5.0).

Thanks,

Derek

--
################################
Derek Stewart, Ph. D.
Senior Research Associate
http://sites.google.com/site/dft4nano/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu<http://cnf.cornell.edu>
(607) 255-2856



_______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org<mailto:Wannier at quantum-espresso.org>
http://www.democritos.it/mailman/listinfo/wannier

_______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org<mailto:Wannier at quantum-espresso.org>
http://www.democritos.it/mailman/listinfo/wannier

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120919/c28aad09/attachment.html>

From ehs73 at cornell.edu  Wed Sep 26 20:32:20 2012
From: ehs73 at cornell.edu (E. H. Smith)
Date: Wed, 26 Sep 2012 14:32:20 -0400
Subject: [Wannier] Finding orbital contributions to a single band
Message-ID: <CAAeiJOaeNwN6sLEMWL4gqC_7Xvq3-ZL+T52_RREpoU4uWWomyQ@mail.gmail.com>

Hello,

I am studying compounds that all have a single band that corresponds to an
antibonding orbital between an Pb s orbital and a F p orbital. Under
certain conditions, the Pb p orbital can mix into this band as well. I want
to see what the contribution to this band from the Pb p orbital is.

I think I use hr_plot to find the overlaps between the Wannier orbitals,
yes? How do I selectively only examine the overlaps that contribute to a
single band?

Thanks,
E Smith
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120926/f64239fe/attachment.html>

From ivo_souza at ehu.es  Wed Sep 26 22:12:33 2012
From: ivo_souza at ehu.es (Ivo Souza)
Date: Wed, 26 Sep 2012 22:12:33 +0200 (CEST)
Subject: [Wannier] Finding orbital contributions to a single band
In-Reply-To: <CAAeiJOaeNwN6sLEMWL4gqC_7Xvq3-ZL+T52_RREpoU4uWWomyQ@mail.gmail.com>
References: <CAAeiJOaeNwN6sLEMWL4gqC_7Xvq3-ZL+T52_RREpoU4uWWomyQ@mail.gmail.com>
Message-ID: <alpine.DEB.2.02.1209262204320.3786@levelho>

I think the flag bands_plot_project may do the trick for you. Basically, 
it gives the weight (between 0 and 1) of the specified WFs on the energy 
eigenstates, as a color code in the dispersion plot. Example 4 in the 
wannier90 distribution shows how it works.

   Best,

   Ivo

On Wed, 26 Sep 2012, E. H. Smith wrote:

> Hello,
> 
> I am studying compounds that all have a single band that corresponds to an antibonding
> orbital between an Pb s orbital and a F p orbital. Under certain conditions, the Pb p
> orbital can mix into this band as well. I want to see what the contribution to this band
> from the Pb p orbital is.
> 
> I think I use hr_plot to find the overlaps between the Wannier orbitals, yes? How do I
> selectively only examine the overlaps that contribute to a single band?
> 
> Thanks,
> E Smith
> 
>


From member at linkedin.com  Thu Sep 27 19:11:35 2012
From: member at linkedin.com (Vivek Ranjan via LinkedIn)
Date: Thu, 27 Sep 2012 17:11:35 +0000 (UTC)
Subject: [Wannier] Invitation to connect on LinkedIn
Message-ID: <1706173457.2104579.1348765895865.JavaMail.app@ela4-app2319.prod>

LinkedIn
------------




    Vivek Ranjan requested to add you as a connection on LinkedIn:
  

------------------------------------------

Hong-Wei,

I'd like to add you to my professional network on LinkedIn.

- Vivek

Accept invitation from Vivek Ranjan
http://www.linkedin.com/e/-37l9ca-h7m4e1te-1b/dAKP4w2LiP1osBjtN99jHSthVxEU8JSacYD1wREg3eT/blk/I255482373_130/6lColZJrmZznQNdhjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfP0PclYPdPcOe3gRdj99bR8Se6NehiR2bPgOdPcVd30OczoLrCBxbOYWrSlI/EML_comm_afe/?hs=false&tok=0CTL6XG1570Bs1

View invitation from Vivek Ranjan
http://www.linkedin.com/e/-37l9ca-h7m4e1te-1b/dAKP4w2LiP1osBjtN99jHSthVxEU8JSacYD1wREg3eT/blk/I255482373_130/c3cNnPcTcP8Ud3kRcAALqnpPbOYWrSlI/svi/?hs=false&tok=1hG6m5u6t70Bs1

------------------------------------------

Why might connecting with Vivek Ranjan be a good idea?

Vivek Ranjan's connections could be useful to you:

After accepting Vivek Ranjan's invitation, check Vivek Ranjan's connections to see who else you may know and who you might want an introduction to. Building these connections can create opportunities in the future.
 
-- 
(c) 2012, LinkedIn Corporation
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120927/85a78e49/attachment.html>

From ehs73 at cornell.edu  Thu Sep 27 20:40:35 2012
From: ehs73 at cornell.edu (E. H. Smith)
Date: Thu, 27 Sep 2012 14:40:35 -0400
Subject: [Wannier] Finding orbital contributions to a single band
In-Reply-To: <alpine.DEB.2.02.1209262204320.3786@levelho>
References: <CAAeiJOaeNwN6sLEMWL4gqC_7Xvq3-ZL+T52_RREpoU4uWWomyQ@mail.gmail.com>
	<alpine.DEB.2.02.1209262204320.3786@levelho>
Message-ID: <CAAeiJObnhT-5kGgwdPf6wUe9S3UboihS-pmnjjD+a0bF+5GBvw@mail.gmail.com>

This worked. Thanks!

On Wed, Sep 26, 2012 at 4:12 PM, Ivo Souza <ivo_souza at ehu.es> wrote:

> I think the flag bands_plot_project may do the trick for you. Basically,
> it gives the weight (between 0 and 1) of the specified WFs on the energy
> eigenstates, as a color code in the dispersion plot. Example 4 in the
> wannier90 distribution shows how it works.
>
>   Best,
>
>   Ivo
>
>
> On Wed, 26 Sep 2012, E. H. Smith wrote:
>
>  Hello,
>>
>> I am studying compounds that all have a single band that corresponds to
>> an antibonding
>> orbital between an Pb s orbital and a F p orbital. Under certain
>> conditions, the Pb p
>> orbital can mix into this band as well. I want to see what the
>> contribution to this band
>> from the Pb p orbital is.
>>
>> I think I use hr_plot to find the overlaps between the Wannier orbitals,
>> yes? How do I
>> selectively only examine the overlaps that contribute to a single band?
>>
>> Thanks,
>> E Smith
>>
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120927/ee6fa1fa/attachment.html>

From ivo_souza at ehu.es  Sun Sep 30 17:26:54 2012
From: ivo_souza at ehu.es (Ivo Souza)
Date: Sun, 30 Sep 2012 17:26:54 +0200 (CEST)
Subject: [Wannier] center of MLWF
In-Reply-To: <20120913021058.M85754@phys.tsinghua.edu.cn>
References: <20120913021058.M85754@phys.tsinghua.edu.cn>
Message-ID: <alpine.DEB.2.02.1209301723190.10349@levelho>

Dear Hua-Qing,

   I was curious if you have any updates on the interesting result you 
mentioned in the email below. Have you reached some understanding about 
the problem since you posted the message?

   If not, could you send some input files that would allow to reproduce 
your results?

   Regards,

   Ivo

On Thu, 13 Sep 2012, Hua-Qing Huang wrote:

> Dear all,
>  I calculated MLWF of polyyne (Carbon chain) according to PRB 69, 035108(2004).
> This paper point out that there are sigma orbital localized both on single C-C
> and triple bonds and two pi orbitals in the middle of each triple bond, related
> by a 90 degree rotation around the axis. However, my calculation indicate that
> there is a sigma obital localized on single C-C bond. Other three orbitals are
> localized between two C atoms (triple bond) which differ by a 120 degree
> rotation. The center of these triple bond orbitals form a triangle in the middel
> vertical plane of the triple bond. The isosurfaces of all these MLWF are shown
> in fig. Why the position of the MLWF centers are different from the reference?
> Is there anyone who can explain it?
>
> --
> Huaqing Huang
> Ph.D. candidate
> Group of Condensed Matter Theory
> Department of Physics
> Tsinghua University
> Beijing, 100084
> P.R.CHINA
> Tel: 86-10-62772784
>
>