[Wannier] How are the WFs in hr.dat arranged?
Aron Szabo
szaboa at iis.ee.ethz.ch
Fri Nov 7 12:07:07 CET 2014
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?
>
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> On Thu, Nov 6, 2014 at 4:30 PM, <wannier-request at quantum-espresso.org
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> Today's Topics:
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> 1. How are the WFs in hr.dat arranged? (Pang Rui)
> 2. Re: How are the WFs in hr.dat arranged? (Mostofi, Arash)
>
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> ----------------------------------------------------------------------
>
> 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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