[Wien] wien2wannier with SOC in WIEN2k 16.1

[Kefeng Wang]

Dear developers and user community,

 

I am trying to run wien2wannier in the new WIEN2k 16.1 on a simple case GaAs
with spin polarization and spin orbital coupling. I met some problems.

 

My platform and other information:

WIEN2k 16.1, x86_64, linux, intel compiler ifort and mkl (2016.1)

 

After the spin polarized scf run with SOC 

*runsp_c_lapw -so -ec 0.0001

 

I got the band structure for both spin channel.  Following is the procedure
I run wien2annier and the problem I met:

 

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?

 

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?

 

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?

 

 

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outdated.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?

 

Thanks a lot for your help in advance.

 

Best

Kefeng Wang

 

 

 

 

 

 

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