[Wien] wien2wannier interfaced with wien2k 17.1
Jianpeng Liu
ljp198795 at gmail.com
Mon Sep 25 22:46:46 CEST 2017
Hi Oleg,
Thanks for testing the procedures on GaAs. As to difference between the
Wannier centers with and without SOC: did you carry out maximal
localization procedure in both cases (with and without SOC)? What if you
simply do a single-step projection, i.e., set num_iter=0 ? Then the
projected localized functions will not hybridize with each other, and
should have the symmetry of atomic orbitals (as long as these initial
projections are well localized after some disentanglement procedure).
As to the meaning of the tight-binding model: I think it is meaningful as
long as the low-energy bandstructure is the same as the DFT bandstructure
and the Wannier functions are well localized. But I agree it may be more
convenient in some cases if the Wannier functions are atomic-orbital like.
Thanks!
Jianpeng
On Mon, Sep 25, 2017 at 12:49 PM, Rubel, Oleg <rubelo at mcmaster.ca> wrote:
> 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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