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<p>Hello,<br>
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<p>A reasonable value of alpha is between 0 and 0.5. Typically zero or close to zero for metals and in the range 0.15-0.5 for antiferromagnetic correlated systems. There are a certain number of papers in the literature about alpha. Is there a particular reason
why you want to use LDA-Fock rather than the popular HSE?<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of hajar.nejatipoor@yahoo.com <hajar.nejatipoor@yahoo.com><br>
<b>Sent:</b> Sunday, May 23, 2021 8:26 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] LDA-Fock alpha hybrid functional</font>
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<div>Thank you so much for your response.</div>
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<div>On Sunday, May 23, 2021, 10:50:34 AM GMT+4:30, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:
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<div dir="ltr">alpha is an input parameter (case.inhf) and you can set any value you want.<br clear="none">
But make sure you have a good reason to set it to something specifically.<br clear="none">
<div class="ydp1f66eb8eyqt1167868324" id="ydp1f66eb8eyqtfd54727"><br clear="none">
Am 23.05.2021 um 08:17 schrieb <a shape="rect" href="mailto:hajar.nejatipoor@yahoo.com" rel="nofollow" target="_blank">
hajar.nejatipoor@yahoo.com</a>:<br clear="none">
> Hello,<br clear="none">
> <br clear="none">
> I have a question about hybrid functionals in Wien2k.<br clear="none">
> As written in user guide, there are two possible choices for alpha <br clear="none">
> parameter in LDA-Fock alpha hybrid functional, alpha=0.35 and alpha=0.5.<br clear="none">
> I want to know, is it possible to select different alpha values in <br clear="none">
> LDA-Fock alpha functional or not?<br clear="none">
> <br clear="none">
> Thank you for your response in advance.<br clear="none">
> <br clear="none">
> Bests</div>
<br clear="none">
> <br clear="none">
> _______________________________________________<br clear="none">
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-- <br clear="none">
--------------------------------------------------------------------------<br clear="none">
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">
Email: <a shape="rect" href="mailto:blaha@theochem.tuwien.ac.at" rel="nofollow" target="_blank">
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