[Wannier] Wannier Digest, Vol 64, Issue 8

[Yan, Binghai]

Dear Sheleon

for Bi2Se3, try p-orbital projection. It should work. In principles, Bi2Se3 is different from HgTe. You cannot use the exactly same projection.

> begin projections
> Bi:  l=1
> Se: l=1
> end projections



Best regards,
binghai

On May 27, 2013, at 10:34 AM, wannier-request at quantum-espresso.org wrote:

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> Today's Topics:
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>   1. Re: How to plot hybrid functional bandstrucutre in QE using,
>      MLWF? (Jonathan Yates) (Sheleon)
>   2. MLWFs for topological insulator (Sheleon)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Mon, 27 May 2013 12:12:31 +0800
> From: Sheleon <sheleonzhang at gmail.com>
> Subject: Re: [Wannier] How to plot hybrid functional bandstrucutre in
> 	QE using, MLWF? (Jonathan Yates)
> To: wannier at quantum-espresso.org
> Message-ID: <51A2DD2F.5060700 at gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> 
> Thank you for your advices.
> what i am doing is just you suggested, using the same kpoint in SCF run.
> 
> 
> Sheleon
> 
> 
> ------------------------------
> 
> Message: 2
> Date: Mon, 27 May 2013 16:16:39 +0800
> From: Sheleon <sheleonzhang at gmail.com>
> Subject: [Wannier] MLWFs for topological insulator
> To: wannier at quantum-espresso.org
> Message-ID: <51A31667.1040408 at gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Hi,
> Rencently, i am using wannier90 to interplot the bandstructure of 
> topolocical insulator (i.e Bi2Se3). However I find it is very hard to 
> construct the MLWF for this material.  i have tried various initial 
> projections, but the MLWF never seem to be converged. Then i read the 
> thread about the HgTe topological insulator and read the papers Ivo 
> suggested. However it is still hard for me to get some clue for 
> construct the correct input for wannier90. The following is my basic 
> input for Bi2Se3, can anyone guide me the parameters i need to obtain 
> the MLWFs for Bi2Se3?
> ###################################
> postproc_setup = .true.   !used to write .nnkp file at first run
> num_iter = 10000
> 
> !comment out for first run, uncomment for stand-alone wannier90 runs
> ! to improve wannier convergence
> !restart = wannierise
> 
> ! for band plotting
> bands_plot = .true.
> begin kpoint_path
> Z 0.00000  0.00000 0.0000 G 0.50000  0.50000 0.5000
> G 0.50000  0.50000 0.5000 F 0.50000  0.00000 0.5000
> F 0.50000  0.00000 0.5000 G 0.00000  0.00000 0.0000
> G 0.00000  0.00000 0.0000 L 0.00000  0.50000 0.0000
> end kpoint_path
> 
> iprint = 3
> 
> num_wann = 14
> num_bands = 25  !avoids breaking up degenerate groups on k-point mesh
> exclude_bands = 15-25
> 
> begin projections
> Bi:s
> Se:sp3
> end projections
> 
> mp_grid = 4  4 4
> ..........
> #############################3
> Any suggestion will be appreciate.
> 
> 
> 
> Sheleon
> 
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