[Wannier] Extraction of TB papameters plus vdw interaction

[Riemann Derakhshan]

Dear Wannier90 developer and users,

I want to do the extraction of TB parameters from interpolated band. Since
I want to extract TB parameters in the presence of vdw interaction, I've
modified the Wannier90 example-10 such that vdw included.

Additionally graphite.win have been modified as below:

num_bands         =   20
num_wann          =   10
dis_win_max       = 19.2d0
dis_froz_max      =  9.8d0
dis_num_iter      =  300
num_iter          = 200
num_print_cycles  = 10


num_valence_bands   = 16
num_elec_per_state  = 1
write_proj          = true
translate_home_cell = true
write_xyz           = true
write_vdw_data      = true


hr_plot = .true.
guiding_centres = true
bands_plot = true

begin kpoint_path
G 0.0000000000     0.0000000000     0.0000000000  M 0.5000000000
 -0.5000000000     0.0000000000
M 0.5000000000    -0.5000000000     0.0000000000  K 0.6666666667
 -0.3333333333     0.0000000000
K 0.6666666667    -0.3333333333     0.0000000000  G 0.0000000000
0.0000000000     0.0000000000
G 0.0000000000     0.0000000000     0.0000000000  A 0.0000000000
0.0000000000     0.5000000000
end kpoint_path

Begin Atoms_Frac
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
End Atoms_Frac

Begin Projections
C1:sp2;pz
C2:pz
End Projections

Begin Unit_Cell_Cart
    2.1304215583   -1.2299994602    0.0000000000
    0.0000000000    2.4599989204    0.0000000000
    0.0000000000    0.0000000000    6.8000000000
End Unit_Cell_Cart

mp_grid    : 1 1 1
gamma_only : true
begin kpoints
0.0 0.0 0.0
end kpoints

After finishing the calculations, By plotting graphite_band.dat, I've faced
with 10 horizontal constant lines which don't' depend on wave-vector.

Now I have three questions listed below. Since I'm an absolute beginner at
Wannier90, so my questions may seem  amateur and I'm sorry about that.

1. Is it possible to extract TB parameters from interpolated band in the
presence of vdw interaction with Wannier90?

2. Since band structure calculated with wannier90 doesn't depend on
wave-vector, accordingly  I guess the TB parameters in graphite_hr.dat
aren't accurate. am I right?

3. I have a general question, Is it possible to calculate the bandstructure
in the presence of vdw interaction through Wannier90 and then extract Tb
parameters from interpolated bands?

It would be a great help if You give an answer to my questions and I'll
appreciate it.

Herewith I've attached my Input file for Your consideration.

Sincerely Yours
Riemann



-- 
PhD. student of Physics
Physics Department of Damghan University
Tel : +98 938 903 6759
P.O.Box:36716-41167
Damghan, Iran



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