[Wien] wien2wannier with SOC in WIEN2k 16.1

[Kefeng Wang]

Dear Elias, 

 

Thanks a lot for your help and explanation. With the new script
write_inwf_lapw, everything works fine now.

 

> 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.

 

 

->For this one, the exact error message is  "recommended file
'GaAs.spaghetti_ene' not found (will continue)". But it does not affect the
calculation since spaghetti file is only for reference. I believe the
command did not recognize the "spaghettiup_ene" and "spaghettidn_ene" file.

 

 
> 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.
 
->I did not realize that. Thanks for pointing out. But if so, what happens
to the wannier function? After getting reasonable band structure, I tried to
plot wannier function. But It seems messed up.
I copied case.inwplot to case.inwplotup, and could ran "x wplot -up -so -wf
1" successfully ("x wplot -so -wf 1" did not work since there is ony *.vspup
file instead of *.vsp).
After that, if I try to run "wplot2xsf -up", it shows "wplot2xsf: Could not
open file `GaAs-WANN_centres.xyzup'.  Will proceed without shift." And if I
ran "wplot2xsf", it shows "No Wannier functions given and no `psink' files
found.  Nothing to do.".
 
Thanks again for your help.
 
Best
Kefeng
 

 

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