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:

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seems outdated.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  Why do you think it is outdated?



Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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