[Wien] initial projections with spin-orbit coupling for wien2wannier?

[Xu Wenhu]

Dear Elias,

Thank you very much!
I have one more question about the projection part in 'case.win'.
There is the following block in 'case.win':
-----------------------------------------------------------------------
!!! Dummy `projections' block for guiding centers !!!
! guiding_centres = .true.
begin projections
  1:s
  1:s
...
end projections
-----------------------------------------------------------------------

Does it do any good or harm if I change the orbital labels 's' to,
say, 'dxy', 'dxz', 'dyz', to be consistent
with those in 'case.inwf'? I notice the comment line so I guess
perhaps this part is only for the 'guiding' purpose and
the orbital information is not used anyway?

Regards,
Wenhu

On Thu, May 7, 2015 at 8:52 AM, Elias Assmann <elias.assmann at gmail.com> wrote:
> Dear Wenhu Xu,
>
> SOC is one of those areas that are less well explored with wien2wannier,
> so please take everything I say with a grain of salt.
>
> On 05/06/2015 07:34 PM, Xu Wenhu wrote:
>>
>> 1. Is it possible to mix spin-up and -dn components in the
>> 'case.inwf' file to have the Jeff=1/2 orbitals as the trial function?
>> I notice there are only LM components in 'case.inwf' and no options
>> for the spin sector.
>
>
> The A_mn and M_mn matrix elements are summed over spins before they are
> passed to Wannier90.  In this sense, yes, spin-up and -dn are mixed, though
> you cannot give a specific linear combination for your initial projections.
>
>> Should I also execute BOTH 'init_w2w -up'  and  'init_w2w -dn' for a
>> non-spin polarized calculation?
>
>
> No.  init_w2w should only be called once for a given directory, and the
> only thing that the -up/-dn options are used for in that script is
> findbands (i.e., figuring out which band numbers lie within a given
> energy interval).
>
> With SO, in any case, init_w2w should be run in “-so mode” (although the
> explicit -so switch should not be necessary, i.e. just run ‘init_w2w’);
> it will then look at case.outputso for the states (and normally find
> twice as many states as you would have for one spin).
>
>> 2. If not possible to mix spin-sectors in 'case.inwf', do I need to
>> repeat each LM projector  when using 'init_w2w' so there will be two
>> for each of them in 'case.inwf' and 'case.win'?
>
>
> Yes.  Since you have “twice as many states” you should also give twice as
> many initial projections.  Normally, they will just be repeated.
>
>
> --
> Elias Assmann
>
> Wien2Wannier: maximally localized Wannier functions
>               from linearized augmented plane waves
>
> <http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/>
>
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