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<div dir="auto">Dear Prof. Blaha<br>
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<div dir="auto">Thanks a lot for your help.<br>
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<div class="gmail_quote">On Mar 17, 2021, at 9:56 AM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:
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<pre class="blue">No, your commands are not ok.<br><br>I would like to run SO + hf calculations for semiconducting material , <br>so, I ask about the steps of computations<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 1ex 0.8ex; border-left: 1px solid #729fcf; padding-left: 1ex;"><br> 1- Normal PBE initialization and scf run.<br><br> 2- Initi_so<br><br> 3- run_lapw -so</blockquote><br>So far ok. (always do a PBE (+so) calculation first). Now:<br><br>save_lapw pbe_so<br><br>init_hf (and not init_lapw -hf !!!). Here you need to know <br>how many bands you need and select small, but still decent k-mesh<br><br>run_lapw -hf -so (of course you need both switches when you want <br>hf+so)<br><br><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 1ex 0.8ex; border-left: 1px solid #729fcf; padding-left: 1ex;"> 4- init_lapw -hf<br><br> 5- run_lapw -hf<br><br> Thanks a lot for your help.<br><br> Kind regards<br><br> Dr. Tarek Hammad.<br><br><br><hr><br> Wien mailing list<br> Wien@zeus.theochem.tuwien.ac.at<br> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br> SEARCH the MAILING-LIST at: <br> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br></blockquote></pre>
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