[Wannier] How are the WFs in hr.dat arranged?

[Mostofi, Arash]

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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