[Wien] Problem for the bandstructure with PBE+SOC

[Gavin Abo]

It sounds as if you prefer to use "init_so" in the terminal, but then 
like to do the bandstucture calculation in w2web.


As Gerhard hinted at by his question "Did you start the scf cycle from 
"run SCF" and marked the box with spinorbit ?".


In w2web, you could click "run SCF" in the left menu, check the 
"spinorbit" box, check the "only save parameters" box, and click "start 
SCF cycle".  The "only save parameters" will enable -so in the w2web 
interface when "start SCF cycle" is clicked without it rerunning a scf 
calculation.  Then, when you click on Bandstructure in the left menu, 
the x lapwso should appear on the page.


On 9/10/2021 1:55 PM, delamora wrote:
> Gerhard,
> Yes, I mean the w2web interface or server.
> Thank for your comment, I had not used the "initso" with the w2web 
> server, I had done it in the terminal using;
> "init_so"
> Now I did it in the server and I found that when I do the 
> bandstructure the
> "x lapwso"
> is there
> If I use the
> "init_so"
> then it is not there.
>
> With reference to
> "init_so"
> it has the adventaje that it creates the "case.inso" very easily, 
> while in the server you have to edit the file.
> So there are advantages and disadvantages.
>
> In reference to;
> "run -so"
> is the command to run in a terminal a non mangetic system with SOC
> Saludos
>
> Pablo
> ------------------------------------------------------------------------
> Hi Pablo,
> I assume you mean w2web when you talk about the "interface".
>
> If you used w2web from the beginning through all steps correctly, then 
> there should be the coommand
> x lapwso (-up)
> right after
> x lapw1 (-up , dn)
> when calculating the "Bandstructure" from "Tasks"
>
> this is usually also the work flow for other calculations with spin 
> orbit interaction, if you need lapw1 then you need afterwards lapwso.
>
> x lapw2 -qtl -band  is only needed if you wish to plot the band character
>
> I don't know about a command "run -so"  !?
>
> Did you start the scf cycle from "run SCF" and marked the box with 
> spinorbit ?
>
> Ciao
> Gerhard
>
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von 
> delamora [delamora at unam.mx]
> Gesendet: Mittwoch, 8. September 2021 19:40
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Problem for the bandstructure with PBE+SOC
>
> I calculated IrO2 as an example with WIEN2k 19.1
> "run -so"
> and when I calculated the bands using the WIEN2k interface I do not 
> see the comand
> "x lapwso -p"
> in the "bandstructure" section, so the bands look wierd.
> If I calculate the bands in the interface and after
> "x lapw2 -qtl -band -so"
> I run
> "x lapwso -p"
> then the bands look "normal"
> maybe I should run
> "x lapwso -p"
> before "lapw2".
>
> My comment is that
> "x lapwso -p"
> should be includded in the "bandstructure" page of the interface.
>
> Pablo
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