[Wien] wien2wannier with SOC in WIEN2k 16.1

[Elias Assmann]

Dear Kefeng Wang,

On 12/15/2016 06:01 PM, Kefeng Wang wrote:
> 2.       Then I run “init_w2w –up”, after k mesh (10 10 10) and find 
> band, “write_inwf” shows “error: unrecognized arguments: -up” and 
> init_w2w exit.  I also found the help file did not include [-up/dn] 
> option for write_inwf command. So I manually run write_inwf and then 
> copy case.inwf to case.inwfup and case.inwfdn.  Is this right?

Oops, this isn't right!  For some reason, the latest version of that
script did not make it into the 16.1 distribution.  You can get the
correct version from <https://git.io/write_inwf-2.0>.

Otherwise, here are step-by-step instructions for wien2wannier with SOC:
<https://github.com/wien2wannier/wien2wannier/wiki/wien2wannier-with-SOC>.

> 1.       Then I run *prepare_w2wdir WANN, but this command cannot 
> recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file,
> instead it shows “cannot find spaghetti_ene file”. I copy them
> manually. Is something wrong?

I don't know.  Help me help you by showing the precise error message.

> 3.       After that, x lapw1 –up; x lapw1 –dn; x lapwso –up; x w2w 
> –so –up; xw2w –so –dn; and finally x wannier90 –so. Everything goes 
> smooth, I got reasonable band structure except that there is only one
> Case_band.dat file. I tried run “x wannier90 –so  -up”, but it shows
> “wannier90: -so should be used without –up/-dn”. Shall we expect two
> band data file for two spin channels or somehow I am stupid?

This seems right.  Why do you expect separate bands for up and down?
With SOC, that is not a good quantum number anymore.

> Also, I found a recipe for SOC case without spin polarization, but it
> seems outdated. What should I do with this new version for the SOC 
> case without spin polarization?

Which one?  Why do you think it is outdated?


	Elias

-- 
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
              from linearized augmented plane waves

                     http://wien2wannier.github.io/
      https://github.com/wien2wannier/wien2wannier/