[Wien] wien2wannier interfaced with wien2k 17.1

Rubel, Oleg rubelo at mcmaster.ca
Mon Sep 25 21:49:26 CEST 2017 

Dear Jianpeng:

I applied your procedure to WF in zinc-blende GaAs. Your procedure works. I had to do two extra steps
	$ cp wannier.inwf wannier.inwfup
	$ cp wannier.inwf wannier.inwfdn
before running
	$ x w2w -so -up
	$ x w2w -so -dn

The projections are:
begin projections
  1:sp3(u,d)
  2:sp3(u,d)
end projections

At the end I got the following output with -so and -sp options:

 Final State
  WF centre and spread    1  ( -0.457506,  0.457588,  0.457476 )     4.36038947
  WF centre and spread    2  (  0.457535,  0.457378, -0.457522 )     4.36341214
  WF centre and spread    3  ( -0.457477, -0.457464, -0.457434 )     4.36424964
  WF centre and spread    4  (  0.457409, -0.457465,  0.457515 )     4.36405300
  WF centre and spread    5  (  1.800179, -1.026445, -1.026433 )     2.89020535
  WF centre and spread    6  (  1.800146, -1.800199, -1.800158 )     2.89044140
  WF centre and spread    7  (  1.026459, -1.026417, -1.800189 )     2.88989157
  WF centre and spread    8  (  1.026408, -1.800139, -1.026430 )     2.89026491
  WF centre and spread    9  ( -0.457482,  0.457621,  0.457463 )     4.36089512
  WF centre and spread   10  (  0.457601,  0.457520, -0.457595 )     4.35805760
  WF centre and spread   11  ( -0.457628, -0.457579, -0.457578 )     4.35685014
  WF centre and spread   12  (  0.457550, -0.457579,  0.457661 )     4.35678662
  WF centre and spread   13  (  1.800180, -1.026454, -1.026421 )     2.89005317
  WF centre and spread   14  (  1.800147, -1.800197, -1.800166 )     2.88979441
  WF centre and spread   15  (  1.026464, -1.026412, -1.800185 )     2.89031329
  WF centre and spread   16  (  1.026412, -1.800135, -1.026420 )     2.88997190
  Sum of centres and spreads ( 11.306397,-11.306377,-11.306414 )    58.00562975

It can be compared to the calculation without -so and -sp

 Final State
  WF centre and spread    1  ( -0.000000,  0.000000, -0.000000 )     1.91775879
  WF centre and spread    2  (  0.000000, -0.000000,  0.000000 )     5.85946098
  WF centre and spread    3  ( -0.000000, -0.000000, -0.000000 )     5.85946098
  WF centre and spread    4  (  0.000000,  0.000000,  0.000000 )     5.85946098
  WF centre and spread    5  (  1.413300, -1.413300, -1.413300 )     1.61203280
  WF centre and spread    6  (  1.413300, -1.413300, -1.413300 )     3.81968345
  WF centre and spread    7  (  1.413300, -1.413300, -1.413300 )     3.81968345
  WF centre and spread    8  (  1.413300, -1.413300, -1.413300 )     3.81968345
  Sum of centres and spreads (  5.653200, -5.653200, -5.653200 )    32.56722487

It looks like Wannier centres with SOC are not centred at atomic positions, which implies that their interpretation as atomic orbitals will be a stretch. I am not sure how useful the Hamiltonian will be then.


Thank you
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

> On Sep 25, 2017, at 10:52, Jianpeng Liu <ljp198795 at gmail.com> wrote:
> 
> Dear WIEN2k users and developers,
> 
> I am using wien2wannier to generate a tight-binding model for some rare-earth compound including Ce.  Both spin-orbit coupling and spin-polarization have been included in my calculation. The following is my workflow:
> 
> 1) Finish a scf calculation, then prepare_w2wdir wannier
> 
> 2) init_w2w -up
>   At this step, I have to specify the energy windows.
> 
> 3) write_inwf -f wannier
>   At this step, I have to input the minimal and maximal band indices  exported from the previous step, then specify the projections of the Wannier functions. I want to project onto 5 Ce d orbitals, but I made two identical copies of projections, i.e.: 
> Ce:d
> Ce:d
> One for spin-up, and the other for spin-dn, so in total there are 10 projections. I copied the generated file wannier.inwf to wannier.inwfup and wannier.inwfdn. Now both wannier.inwfup and .inwfdn have 10 projections, but actually there are only 5 orbitals without the spin degrees of freedom. Did I do it correctly?
> 
> 4) Then I wrote a wannier.win file by myself, in which there 
> are 10 *spinor* Wannier-function projections, and I set spinors=.true. (is this correct?).
> 
> 5)With all the inputs generated from the previous steps, I re-run the lapw1 calculation on the full BZ mesh, run wannier90 -pp to generate .nnkp file, run w2w, and then finally wannier90:  
>   x lapw1 -up -p
>   x lapw1 -dn -p
>   x lapwso -up -p
>   x wannier90 -pp
>   x w2w -so -up -p
>   x w2w -so -dn -p
>   x wannier90 -so
> 
> The above is my workflow of wien2wannier.  The code seems to be running well, but I am not sure if I did everything correctly. In particular I am worried that there are 2 identical copies of the orbital projections in both wannier.inwfup and .inwfdn. I would like to make sure that it is correct. I would greatly appreciate your help.
> 
> Best,
> Jianpeng
> 
> 
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