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<p>It sounds as if you prefer to use "<span style="font-size:12pt">init_so"
in the terminal, but then like to do the bandstucture
calculation in w2web.</span></p>
<p><span style="font-size:12pt"><br>
</span></p>
<p><span style="font-size:12pt">As Gerhard hinted at by his question
"</span>Did you start the scf cycle from "run SCF" and marked
the box with spinorbit ?".</p>
<p><br>
</p>
<p>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.<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 9/10/2021 1:55 PM, delamora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR06MB5311E6C79883B554BD1D0C6DCBD69@SN6PR06MB5311.namprd06.prod.outlook.com">
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
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<font size="2"><span style="font-size:11pt">Gerhard</span></font>,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Yes, I mean the w2web interface or server.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Thank for your comment, I had not used the "initso" with the
w2web server, I had done it in the terminal using;
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
"init_so"<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Now I did it in the server and I found that when I do the
bandstructure the <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
"x lapwso" <br>
</div>
<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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
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>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
In reference to;<br>
</div>
<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>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Saludos</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Pablo<br>
</div>
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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 [<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag
von delamora [<a class="moz-txt-link-abbreviated" href="mailto:delamora@unam.mx">delamora@unam.mx</a>]<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>
</div>
</div>
</blockquote>
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