[Wannier] Extraction of TB papameters plus vdw interaction

[Yunpeng Wang]

> On Oct 16, 2016, at 3:14 AM, Riemann Derakhshan <riemann.derakhshan at gmail.com> wrote:
> 
> 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 <tel:-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?   
> 
Yes.
> 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?
> 
Yes. That is because you use only Gamma point to construct the wannier functions.
> 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?
Yes. The tight-binding parameters are just another representation of the Hamiltonian. 
> 
> 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 <tel:%2B98%20938%20903%206759>
> P.O.Box:36716-41167
> Damghan, Iran
> 
> 
> 
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