[Wannier] How are the WFs in hr.dat arranged?
SRKC Sharma Yamijala
sharmajncasr at gmail.com
Thu Nov 6 18:08:09 CET 2014
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/
*********************************************************
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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)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 06 Nov 2014 09:42:42 +0800
> From: Pang Rui <pang.r at sustc.edu.cn>
> To: <wannier at quantum-espresso.org>
> Subject: [Wannier] How are the WFs in hr.dat arranged?
> Message-ID: <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>
> To: "wannier at quantum-espresso.org" <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>
> 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>
> 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>> 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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