[Wannier] How to output the hamiltonian matrix after being cut as the hr_cutoff and the dist_cutoff modes

史武军(Wu-Jun Shi) wjshi.phys at gmail.com
Tue Mar 31 15:03:03 CEST 2015

​Hi Guodong,

First, you need perform the DFT calculation from vasp or other packages to
obtain the *.mmn, *amn, and *.eig files. In this step you must set the
orbital projections in the *.win file, such as projection on the s and p
orbital of a atom, and s, p, and d orbital of b atom.
begin projections
end projections

Second, you need continue perform the wannier90 calculation, using
wannier90.x *.win, which will read the the generated *.mmn, *amn, and *.eig
file in the first step, and you must add the ``hr_plot = .true.'' tag in
the *.win file. ​After this calculation, you can get the *_hr.dat file,
this is the Hamiltonian matrix.

tip: the disentanglement may be helpful to repeat the DFT band structure:
this is my setting:

dis_win_min       = -9.0d0
dis_win_max       = 13.5d0
dis_froz_min      = -8.0d0
dis_froz_max      = 10.0d0
dis_num_iter      = 1000
num_iter         = 1000

Wu-Jun Shi
Department of Physics,
Tsinghua University,
Beijing, P.R. China

2015-03-31 20:39 GMT+08:00 于国栋 <yugd12 at mails.jlu.edu.cn>:

> Hell every wannier90 user:
> I am new to Wannier90. Recently, I would like to set up a tight-binding
> model with MLWF that can be obtained from Wannier90. So I just want to get
> the Hamiltonian matrix  after cutting the Hamiltonian in the dist_cutoff
> mode. It means that the hopping energy between two MLWFs will be set into 0
> if the distance between the two MLWFs is more than some distance.
> Therefore, how can i get such a Hamiltonian matrix after cutting? Thanks
> in advance!
> Best,
> Guodong Yu
> Jilin University, China
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