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

Pang Rui pang.r at sustc.edu.cn
Thu Nov 6 02:42:42 CET 2014


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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