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: [email protected]
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
> On Sep 25, 2017, at 10:52, Jianpeng Liu <[email protected]> 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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