<div dir="ltr">Dear Prof. F. Tran<div>Thank you very much</div></div><br><div class="gmail_quote"><div dir="ltr">Le sam. 8 sept. 2018 à 17:07, <<a href="mailto:tran@theochem.tuwien.ac.at">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">Yes, you have to use the fermi energy from gllb.scf.<br>
Don't forget to execute these two commands just<br>
after run_deltagllb_lapw:<br>
<br>
save_lapw blablabla<br>
restore -f gllb (supposing that you previously saved your calculation as gllb)<br>
<br>
<br>
On Saturday 2018-09-08 16:51, Wien2k User wrote:<br>
<br>
>Date: Sat, 8 Sep 2018 16:51:40<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: Re: [Wien] GLLB Fermi-Energy<br>
><br>
>Dear Prof. F. Tran and Prof. Gavin Abo;<br>
>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<br>
>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>
><br>
>I need a confirmation from you<br>
><br>
>Le sam. 8 sept. 2018 à 16:00, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> a écrit :<br>
> 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<br>
> (corresponding to "save_lapw solid_GLLB" in [1]) or your step 2 below (corresponding to save blablabla in [1]).<br>
><br>
> [1] <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17935.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17935.html</a><br>
><br>
> On 9/8/2018 7:12 AM, Wien2k User wrote:<br>
> Dear prof. F. Tran<br>
><br>
>here are the steps followed:<br>
><br>
>1- runsp -orb -p -gllb<br>
>2- run_deltagllb_lapw -sp -orb -p<br>
>3-restore -f gllb (as you suggested to plot the band structure)<br>
>when I arrived at this last step, I found two * .scf files<br>
><br>
>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>
> 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>
><br>
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</blockquote></div>