[Wien] lapw7 with spin-orbit

[Rubel, Oleg]

Dear Mikhail,

I suggest setting up a different folder (to avoid mess), for instance "wfplot". Then you can copy (or better link) relevant files from your SCF calculation into this folder:
5 ,'wfplot.in7c',      'old',    'formatted',0
8 ,'wfplot.struct',         'old',    'formatted',0
10,'./wfplot.vector','old',    'unformatted',0
18,'wfplot.vsp',       'old',    'formatted',0

At this point you need to take SOC vector file case.vectorso and call it wfplot.vector within that folder to trick LAPW7. Then you can extract and plot WFs.

For degenerate states WFs can be extracted separately, then put as different blocks in one XSF file and added up in xcrysden. This is a delicate part, and I will not go into details, unless you really need it.

Best regards
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Mikhail Nestoklon <nestoklon at mail.ru>
Sent: Sunday, July 5, 2020 15:35
To: A Mailing list for WIEN2k users
Subject: [Wien] lapw7 with spin-orbit

Dear wien2k community,
I am trying to use lapw7 to plot a particular wave function for the case with spin-orbit switched on. In the manual it is mentioned that "It should be easy to run lapw7 in parallel mode, and/or to apply it to wave function data obtained
by a spin-orbit interaction calculation. None of these options have been implemented so far."
Does anyone has some recommendations how this can be done?
I have tried to change the lapw7.def to use SO results (replaced case.vector with case.vectorso[_n] file), this kind of worked, but the result is not what I expected. The energy mentioned in case.output7 file corresponds to the band number in the file without spin-orbit interaction. And the wave function looks like the one for the band numbered accordingly to the output of lapw1, not lapwso. I am pretty sure that lapw7 uses the "so" file: when I forgot to remove RLOs, the result was totally incorrect.
Of course, I will read the source code, but I don’t believe nobody tried to use lapw7 with SO before.

Thank you in advance.

Sincerely yours,
Mikhail Nestoklon