[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:

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>    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:
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> >     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
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