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<font size="2"><span style="font-size:11pt">Gerhard</span></font>,</div>
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Yes, I mean the w2web interface or server.</div>
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Thank for your comment, I had not used the "initso" with the w2web server, I had done it in the terminal using;
<br>
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"init_so"<br>
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Now I did it in the server and I found that when I do the bandstructure the <br>
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"x lapwso" <br>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
is there</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
If I use the <span style="font-size:12pt"></span><br>
<span style="font-size:12pt">"init_so"</span><br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
then it is not there.</div>
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<br>
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With reference to<br>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span>"init_so"</span></div>
it has the adventaje that it creates the "case.inso" very easily, while in the server you have to edit the file.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
So there are advantages and disadvantages.<br>
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<br>
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In reference to;<br>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
"run -so"</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
is the command to run in a terminal a non mangetic system with SOC</div>
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Saludos</div>
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<br>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Pablo<br>
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<div class="PlainText">Hi Pablo,<br>
I assume you mean w2web when you talk about the "interface".<br>
<br>
If you used w2web from the beginning through all steps correctly, then there should be the coommand<br>
x lapwso (-up)<br>
right after<br>
x lapw1 (-up , dn)<br>
when calculating the "Bandstructure" from "Tasks"<br>
<br>
this is usually also the work flow for other calculations with spin orbit interaction, if you need lapw1 then you need afterwards lapwso.<br>
<br>
x lapw2 -qtl -band is only needed if you wish to plot the band character<br>
<br>
I don't know about a command "run -so" !?<br>
<br>
Did you start the scf cycle from "run SCF" and marked the box with spinorbit ?<br>
<br>
Ciao<br>
Gerhard<br>
<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Physics<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: Wien [wien-bounces@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delamora@unam.mx]<br>
Gesendet: Mittwoch, 8. September 2021 19:40<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Problem for the bandstructure with PBE+SOC<br>
<br>
I calculated IrO2 as an example with WIEN2k 19.1<br>
"run -so"<br>
and when I calculated the bands using the WIEN2k interface I do not see the comand<br>
"x lapwso -p"<br>
in the "bandstructure" section, so the bands look wierd.<br>
If I calculate the bands in the interface and after<br>
"x lapw2 -qtl -band -so"<br>
I run<br>
"x lapwso -p"<br>
then the bands look "normal"<br>
maybe I should run<br>
"x lapwso -p"<br>
before "lapw2".<br>
<br>
My comment is that<br>
"x lapwso -p"<br>
should be includded in the "bandstructure" page of the interface.<br>
<br>
Pablo<br>
<br>
________________________________<br>
De: Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
Enviado: s¨¢bado, 5 de junio de 2021 05:06 a. m.<br>
Para: wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
Asunto: Re: [Wien] Problem for the bandstructure with PBE+SOC<br>
<br>
I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE successfully from wien2k 19.1. I have followed steps below to calculate the bandstructure with PBE+SOC (in a seperate directory):<br>
1) Initialization has been done in batch mode (with init_lapw)<br>
2) run_lapw -p<br>
3) save_lapw case_nrel<br>
4) init_so_lapw (Non polarised, RLO is not added)<br>
5) run_lapw -p -so<br>
6) generated the file case.klist_band (from xcrysden and the direction is ¦£XSY¦£ZURTZ).<br>
7) x lapw1 -band -p<br>
<br>
<br>
Obviously, after lapw1 a step with lapwso is necessary:<br>
<br>
x lapwso -p<br>
<br>
<br>
8) x lapw2 -band -qtl -p -so<br>
9) Fermi energy is set in case.insp (from case.scf2)<br>
10) x spaghetti -p -so<br>
The steps from 2 to 10 are done from terminal and all steps are run without error but the bandstructure looks weird. I am unable to find whats going wrong.<br>
<br>
<br>
<br>
<br>
<br>
--<br>
With regards<br>
Anupriya Nyayban<br>
Ph.D. Scholar<br>
Department of Physics<br>
NIT Silchar<br>
<br>
<br>
<br>
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--<br>
-----------------------------------------------------------------------<br>
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