[Wannier] How are the WFs in hr.dat arranged?
SRKC Sharma Yamijala
sharmajncasr at gmail.com
Sat Nov 8 12:34:51 CET 2014
Thank you very much Aron. Thanks a lot.
********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
On Sat, Nov 8, 2014 at 4:30 PM, <wannier-request at quantum-espresso.org>
wrote:
> Send Wannier mailing list submissions to
> wannier at quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://mailman.qe-forge.org/cgi-bin/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. Re: How are the WFs in hr.dat arranged? (Aron Szabo)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 07 Nov 2014 12:07:07 +0100
> From: Aron Szabo <szaboa at iis.ee.ethz.ch>
> To: wannier at quantum-espresso.org
> Subject: Re: [Wannier] How are the WFs in hr.dat arranged?
> Message-ID: <545CA7DB.5010404 at iis.ee.ethz.ch>
> Content-Type: text/plain; charset="iso-8859-1"; Format="flowed"
>
> In my experience they are ordered by how the projections were defined.
> If you have defined:
> C1:sp2;pz
> C2:pz,
> then it will be C1(1) sp2, C1(1) pz, C1(2) sp2, C1(2) pz, C2(1) pz,
> C2(2) pz. So indeed #4,8,9, and 10 are the pz orbitals. But it only
> works for the initial wavefunctions. During the minimization they can
> move freely. So if the initial guess was very far from the maximally
> localized states, one orbital that was originally centered on one atom
> can in theory move to an other. In the case of graphene the pz orbitals
> on the atoms are good trial orbitals, so in the end you will still have
> the 4th Wannier function on C1(1), the 8th on C1(2), etc. But the sp2
> orbitals will turn into three orbitals at the bond centers, and you
> can't tell in advance how will they be ordered. By the way, I found that
> it converges even faster if you specify three s-orbitals at the bond
> centers instead of the sp2 on every other C atom. Then they also remain
> at the same position during the minimization, and the final ordering
> would be the same as the order that you defined in the projections block.
>
> Best regards,
>
> Aron
> PhD student at ETH Zurich
>
> On 11/06/2014 06:08 PM, SRKC Sharma Yamijala wrote:
> > Could you please also let us know, on what basis they will be ordered?
> >
> >
> >
> >
> >
> >
> >
> >
> > ********************************************************
> > *Chaitanya Sharma,*
> > *Prof. Pati'*s group,
> > Chemistry and Physics Materials unit,
> > JNCASR, BANGLORE,
> > Lab:: (080-2208) 2581, 2809
> > https://sites.google.com/site/sharmasrkcyamijala/
> > *********************************************************
> >
> > On Thu, Nov 6, 2014 at 4:30 PM, <wannier-request at quantum-espresso.org
> > <mailto:wannier-request at quantum-espresso.org>> wrote:
> >
> > Send Wannier mailing list submissions to
> > wannier at quantum-espresso.org <mailto:wannier at quantum-espresso.org>
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
> > or, via email, send a message with subject or body 'help' to
> > wannier-request at quantum-espresso.org
> > <mailto:wannier-request at quantum-espresso.org>
> >
> > You can reach the person managing the list at
> > wannier-owner at quantum-espresso.org
> > <mailto: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. How are the WFs in hr.dat arranged? (Pang Rui)
> > 2. Re: How are the WFs in hr.dat arranged? (Mostofi, Arash)
> >
> >
> >
> ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Thu, 06 Nov 2014 09:42:42 +0800
> > From: Pang Rui <pang.r at sustc.edu.cn <mailto:pang.r at sustc.edu.cn>>
> > To: <wannier at quantum-espresso.org
> > <mailto:wannier at quantum-espresso.org>>
> > Subject: [Wannier] How are the WFs in hr.dat arranged?
> > Message-ID: <af1e8898be97510e4701f3dc0dab1f89 at 127.0.0.1
> > <mailto:af1e8898be97510e4701f3dc0dab1f89 at 127.0.0.1>>
> > Content-Type: text/plain; charset=UTF-8
> >
> > Dear all
> > I am a new user to W90. I followed example10 and get the
> corresponding
> > hr.dat. But I am puzzled with the order of the wannier functions.
> > In the
> > example, the atomic position was gave as
> > C2 0.0000000000 0.0000000000 0.2500000000
> > C1 0.0000000000 0.0000000000 0.7500000000
> > C1 0.3333333333 0.6666666667 0.2500000000
> > C2 -0.3333333333 -0.6666666667 0.7500000000
> > But in the projection block, the projections was given as
> > C1:sp2;pz
> > C2:pz
> > So my question is,how the code dicide the order of these 10 WFs in
> > hr.dat?how can I determine which WF is corresponding pz of the first
> > C2,for
> > example? In R=0,I found the following four group of data
> > 0 0 0 10 4 -2.985233 0
> > 0 0 0 9 8 -2.985233 0
> > 0 0 0 8 9 -2.985233 0
> > 0 0 0 4 10 -2.985233 0
> > which are quite close to the nearest neibough hopping integral of
> > graphene. I guess they are pz hopping interals of the
> > corresponding atoms.
> > But I am confused with the way that the code arranged them, and it
> > seems
> > that the answer cannot be found in the userguide.
> > Could someone help me?
> >
> > --
> > PostDoc
> > Department of Physics, South University of Science and Technology
> > of China
> > Shenzhen, Guangdong, PRC, 518500
> >
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Thu, 6 Nov 2014 09:27:31 +0000
> > From: "Mostofi, Arash" <a.mostofi at imperial.ac.uk
> > <mailto:a.mostofi at imperial.ac.uk>>
> > To: "wannier at quantum-espresso.org
> > <mailto:wannier at quantum-espresso.org>"
> > <wannier at quantum-espresso.org <mailto:wannier at quantum-espresso.org>>
> > Subject: Re: [Wannier] How are the WFs in hr.dat arranged?
> > Message-ID: <16BF6F06-B5C8-4D47-93B9-F6BE25C93C8D at imperial.ac.uk
> > <mailto:16BF6F06-B5C8-4D47-93B9-F6BE25C93C8D at imperial.ac.uk>>
> > Content-Type: text/plain; charset="windows-1252"
> >
> > Dear Pang Rui,
> >
> > The order of the Wannier functions in *_hr.dat is the same as the
> > order they appear in the *.wout output file at the end of the
> > wannierisation procedure. There is no correspondence to the order
> > in which the atomic positions are specified in *.win, nor is there
> > necessarily any correspondence to the order in which the
> > projections are specified in *.win. The positions of the WF
> > centres are reported in *.wout and this will tell you which WF is
> > associated with which atom.
> >
> > Hope this helps,
> >
> > Arash
> >
> > ?
> > Dr Arash Mostofi ? www.mostofigroup.org
> > <http://www.mostofigroup.org><http://www.mostofigroup.org>
> > Imperial College London
> > Director, Thomas Young Centre @Imperial
> > Assistant Director, CDT in Theory & Simulation of Materials
> > Warden, Wilkinson & Weeks Hall
> >
> >
> >
> >
> > On 6 Nov 2014, at 01:42, Pang Rui <pang.r at sustc.edu.cn
> > <mailto:pang.r at sustc.edu.cn><mailto:pang.r at sustc.edu.cn
> > <mailto:pang.r at sustc.edu.cn>>> wrote:
> >
> > Dear all
> > I am a new user to W90. I followed example10 and get the
> corresponding
> > hr.dat. But I am puzzled with the order of the wannier functions.
> > In the
> > example, the atomic position was gave as
> > C2 0.0000000000 0.0000000000 0.2500000000
> > C1 0.0000000000 0.0000000000 0.7500000000
> > C1 0.3333333333 0.6666666667 0.2500000000
> > C2 -0.3333333333 -0.6666666667 0.7500000000
> > But in the projection block, the projections was given as
> > C1:sp2;pz
> > C2:pz
> > So my question is,how the code dicide the order of these 10 WFs in
> > hr.dat?how can I determine which WF is corresponding pz of the first
> > C2,for
> > example? In R=0,I found the following four group of data
> > 0 0 0 10 4 -2.985233 0
> > 0 0 0 9 8 -2.985233 0
> > 0 0 0 8 9 -2.985233 0
> > 0 0 0 4 10 -2.985233 0
> > which are quite close to the nearest neibough hopping integral of
> > graphene. I guess they are pz hopping interals of the
> > corresponding atoms.
> > But I am confused with the way that the code arranged them, and it
> > seems
> > that the answer cannot be found in the userguide.
> > Could someone help me?
> >
> > --
> > PostDoc
> > Department of Physics, South University of Science and Technology
> > of China
> > Shenzhen, Guangdong, PRC, 518500
> > _______________________________________________
> > Wannier mailing list
> > Wannier at quantum-espresso.org
> > <mailto:Wannier at quantum-espresso.org><mailto:
> Wannier at quantum-espresso.org
> > <mailto:Wannier at quantum-espresso.org>>
> > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
> >
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL:
> > <
> http://mailman.qe-forge.org/pipermail/wannier/attachments/20141106/03268a46/attachment-0001.html
> >
> >
> > ------------------------------
> >
> > Subject: Digest Footer
> >
> > _______________________________________________
> > Wannier mailing list
> > Wannier at quantum-espresso.org <mailto:Wannier at quantum-espresso.org>
> > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
> >
> >
> > ------------------------------
> >
> > End of Wannier Digest, Vol 82, Issue 4
> > **************************************
> >
> >
> >
> >
> > _______________________________________________
> > Wannier mailing list
> > Wannier at quantum-espresso.org
> > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://mailman.qe-forge.org/pipermail/wannier/attachments/20141107/fe910a35/attachment-0001.html
> >
>
> ------------------------------
>
> Subject: Digest Footer
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
> ------------------------------
>
> End of Wannier Digest, Vol 82, Issue 6
> **************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20141108/2f09ec15/attachment.html>
More information about the Wannier
mailing list