[Wien] wien2wannier with SOC in WIEN2k 16.1

[Peter Blaha]

I've corrected the version on the web. Just download SRC.tar.gz.

It also contains a small fix for all run*_lapw scripts (VERSION in scf 
files corrected).

On 12/15/2016 08:44 PM, Elias Assmann wrote:
> 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 seems outdated.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  Why do you think it is outdated?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
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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