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<div dir="auto">Dear Prof. Gavin<br>
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<div dir="auto">Thanks a lot for your help.<br>
<br>
<br>
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<div class="gmail_quote">On Mar 17, 2021, at 6:17 AM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> wrote:
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<p>I'm not an expert on hf calculations, but the WIEN2k 19.1 (19.2) UG [1] has on page 53 under Spin-orbit coupling has:<br>
</p>
<p>run(sp)lapw <font color="#0000ff">-hf</font> <font color="#ff8000">-so</font>...<br>
</p>
<p>I'm not seeing your command with the combined "<font color="#0000ff">-hf</font>
<font color="#ff8000">-so</font>" options like in the UG and post at [2].<br>
</p>
[1] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a> <br>
[2] <a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18305.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18305.html</a> <br>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 3/16/2021 5:48 PM, Tarek Hammad wrote: <br>
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<blockquote type="cite" cite="mid:AM5PR10MB1809978254097EF69B139608F56B9@AM5PR10MB1809.EURPRD10.PROD.OUTLOOK.COM">
Dear Wien2k team and developers <br>
<br>
I would like to run SO + hf calculations for semiconducting material , so, I ask about the steps of computations
<br>
<br>
For instance: <br>
<br>
it could be <br>
<br>
1- Normal PBE initialization and scf run. <br>
<br>
2- Initi_so <br>
<br>
3- run_lapw -so <br>
<br>
4- init_lapw -hf <br>
<br>
5- run_lapw <font color="#0000ff">-hf </font><br>
<br>
Thanks a lot for your help. <br>
<br>
Kind regards <br>
<br>
Dr. Tarek Hammad. <br>
</blockquote>
<br>
</blockquote>
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