[Wannier] Wannier Digest, Vol 63, Issue 1
昱璋陳
creaman1986 at gmail.com
Thu Apr 4 11:11:56 CEST 2013
Thanks for all of your replies
they are really helpful!
2013/4/4 <wannier-request at quantum-espresso.org>
> Send Wannier mailing list submissions to
> wannier at quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://www.democritos.it/mailman/listinfo/wannier
> or, via email, send a message with subject or body 'help' to
> wannier-request at quantum-espresso.org
>
> You can reach the person managing the list at
> wannier-owner at quantum-espresso.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Wannier digest..."
>
>
> Today's Topics:
>
> 1. occupation of Wannier function (???)
> 2. Re: occupation of Wannier function (Ivo Souza)
> 3. Re: occupation of Wannier function (Arash Mostofi)
> 4. Re: occupation of Wannier function (Nicolas Lorente)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 3 Apr 2013 21:09:41 +0800
> From: ??? <creaman1986 at gmail.com>
> Subject: [Wannier] occupation of Wannier function
> To: wannier at quantum-espresso.org
> Message-ID:
> <
> CAE35B+8Y04xWB3S7_Q2WSKWnqDN-Lg1xEo8x7hRVG6gSd6ZX2A at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi guys!
>
> I have a question about Wannier function.
>
> Can we get the occupation number of wannier function through this Wannier90
> code?
>
> thanks!
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/wannier/attachments/20130403/e3476e2c/attachment.html
>
> ------------------------------
>
> Message: 2
> Date: Wed, 3 Apr 2013 17:49:42 +0000 (UTC)
> From: Ivo Souza <ivo_souza at ehu.es>
> Subject: Re: [Wannier] occupation of Wannier function
> To: =?GB2312?B?6sXosOqQ?= <creaman1986 at gmail.com>
> Cc: wannier at quantum-espresso.org
> Message-ID: <alpine.DEB.2.02.1304031737110.9167 at levelho>
> Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed
>
> > Can we get the occupation number of wannier function through this
> Wannier90 code?
>
> At present the code does not provide that information. I can think of a
> couple of ways in which this could be done:
>
> (i) Calculate the DOS projected onto the desired WF, and integrate up
> to the Fermi level. The calculation of the orbital-projected DOS will be
> included in the next release of wannier90.
>
> (ii) Calculate the BZ average of the occupation matrix in the Wannier
> gauge [see Eqs. 16 and 23 of PRB 85, 014435 (2012) for the definition].
> The orbital occupations are given by the diagonal elements.
>
> Best,
>
> Ivo
>
>
> ------------------------------
>
> Message: 3
> Date: Wed, 03 Apr 2013 18:54:52 +0100
> From: Arash Mostofi <a.mostofi at imperial.ac.uk>
> Subject: Re: [Wannier] occupation of Wannier function
> To: wannier at quantum-espresso.org
> Message-ID: <515C6CEC.4080407 at imperial.ac.uk>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> Hello there,
>
> Adding to Ivo's reply:
>
> Without disentanglement the occupation numbers are always 1 (or 2 in the
> case of spin degeneracy). With disentanglement, and just considering the
> Gamma-point of the BZ for simplicity, the occupation "number" becomes an
> occupation matrix f_{ij}. See, for example, the discussion leading up to
> Eq (9) for f_{ij} in
>
> Andrinopoulos et al, J Chem Phys 135, 154105 (2011);
> http://link.aip.org/link/doi/10.1063/1.3647912
>
> Computing f_{ij} is not implemented in v1.2 of Wannier90, but will be in
> the next release. It is fairly straightforward to code and would look
> something like this:
>
> ! aam: calculate V = U_opt . U
> do s=1,num_wann
> do k=1,ndim
> do m=1,num_wann
> v_matrix(k,s) = v_matrix(k,s) + u_matrix_opt(k,m,1)*u_matrix(m,s,1)
> enddo
> enddo
> enddo
>
> ! aam: calculate f = V^dagger . V
> do r=1,num_wann
> do s=1,num_wann
> do k=1,ndim
> f_w(r,s) = f_w(r,s) + v_matrix(k,s) * conjg(v_matrix(k,r))
> enddo
> enddo
> enddo
>
> Best wishes,
>
> Arash
>
> --
> Dr Arash A Mostofi
> Departments of Materials and Physics
> Deputy Director, CDT on Theory and Simulation of Materials
> Imperial College London, London SW7 2AZ, UK
> +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi
>
> On 03/04/2013 14:09, ??? wrote:
> > Hi guys!
> >
> > I have a question about Wannier function.
> >
> > Can we get the occupation number of wannier function through this
> > Wannier90 code?
> >
> > thanks!
> >
> >
> >
> >
> > _______________________________________________
> > Wannier mailing list
> > Wannier at quantum-espresso.org
> > http://www.democritos.it/mailman/listinfo/wannier
> >
>
>
> ------------------------------
>
> Message: 4
> Date: Thu, 04 Apr 2013 08:15:19 +0200
> From: Nicolas Lorente <nicolas.lorente at cin2.es>
> Subject: Re: [Wannier] occupation of Wannier function
> To: wannier at quantum-espresso.org
> Message-ID: <515D1A77.7050401 at cin2.es>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> On 03/04/13 19:49, Ivo Souza wrote:
> >> Can we get the occupation number of wannier function through this
> Wannier90 code?
> > At present the code does not provide that information. I can think of a
> > couple of ways in which this could be done:
> >
> > (i) Calculate the DOS projected onto the desired WF, and integrate up
> > to the Fermi level. The calculation of the orbital-projected DOS will be
> > included in the next release of wannier90.
> >
> > (ii) Calculate the BZ average of the occupation matrix in the Wannier
> > gauge [see Eqs. 16 and 23 of PRB 85, 014435 (2012) for the definition].
> > The orbital occupations are given by the diagonal elements.
> >
> > Best,
> >
> > Ivo
> > _______________________________________________
> > Wannier mailing list
> > Wannier at quantum-espresso.org
> > http://www.democritos.it/mailman/listinfo/wannier
>
> To follow on idea (i), I sent our wpdos.f90 code to compute the PDOS
> using wannier90 in this thread:
>
> http://www.democritos.it/pipermail/wannier/2012-November/000603.html
>
> Best,
>
> Nicol?s
>
>
>
> --
> Nicol?s Lorente
> CIN2 (CSIC)
> CIN2 building, UAB
> 08193 Bellaterra, Spain
> Tel. +34-937373622
>
>
>
> ------------------------------
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>
>
> End of Wannier Digest, Vol 63, Issue 1
> **************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20130404/6182eca8/attachment.html>
More information about the Wannier
mailing list