<div dir="ltr"><div dir="ltr"><div>Dear Prof. F. Tran and Prof. Gavin Abo;</div><div dir="ltr">i checked the calculation files and i found that gllb.scf is the generated after a runsp -gllb calculation but the fermi energy changes after launching run_deltagllb_lapw command so to plot the band structure, i think the correct value is that obtained after runsp -gllb (from gllb.scf).<br></div><div dir="ltr"><br></div><div dir="ltr">I need a confirmation from you<br></div></div></div><br><div class="gmail_quote"><div dir="ltr">Le sam. 8 sept. 2018 à 16:00, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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So, are you saying gllb.scf was generated by "save_lapw gllb"? If
so, the "save_lapw gllb" is the save performed after your step 1
below (corresponding to "save_lapw solid_GLLB" in [1]) or your step
2 below (corresponding to save blablabla in [1]).<br>
<br>
[1]
<a class="m_4560194957164545327moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17935.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17935.html</a><br>
<br>
<div class="m_4560194957164545327moz-cite-prefix">On 9/8/2018 7:12 AM, Wien2k User wrote:<br>
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<div><font face="arial, helvetica, sans-serif">Dear prof. F.
Tran</font></div>
<div dir="ltr"><font face="arial, helvetica, sans-serif"><br>
</font></div>
<div dir="ltr"><font face="arial, helvetica, sans-serif">here
are the steps followed:<br>
</font></div>
<div dir="ltr"><font face="arial, helvetica, sans-serif"><br>
</font></div>
<div><font face="arial, helvetica, sans-serif">1- runsp -orb
-p -gllb</font></div>
<div><font face="arial, helvetica, sans-serif">2-
run_deltagllb_lapw -sp -orb -p</font></div>
<div><font face="arial, helvetica, sans-serif">3-<span style="color:rgb(0,0,0);font-size:14px;white-space:pre-wrap">restore -f gllb (</span><font color="#000000"><span style="font-size:14px;white-space:pre-wrap">as you suggested to plot the band structure)</span></font></font></div>
<div><font face="arial, helvetica, sans-serif"><font color="#000000"><span style="font-size:14px;white-space:pre-wrap">when I arrived at this last step, I found two * .scf files</span><br>
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<div><font face="arial, helvetica, sans-serif"><font color="#000000"><span style="font-size:14px;white-space:pre-wrap">
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<div class="gmail_quote">
<div dir="ltr">Le sam. 8 sept. 2018 à 10:12, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> a
écrit :<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">How were
generated these two scf files?<br>
<br>
<br>
On Saturday 2018-09-08 05:57, Wien2k User wrote:<br>
<br>
>Date: Sat, 8 Sep 2018 05:57:08<br>
>From: Wien2k User <<a href="mailto:wien2k.user@gmail.com" target="_blank">wien2k.user@gmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: [Wien] GLLB Fermi-Energy<br>
><br>
>Dear Prof. F. Tran;<br>
>After a GLLB calculation I found two fermi energy values
that come from<br>
>case.scf and gllb.scf respectively<br>
>Which one I have to take to insert it in the cas.insp
file?<br>
><br>
>Thank you in advance<br>
><br>
><br>
><br>
><br>
</blockquote>
</div>
</blockquote>
</div>
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