<div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Thanls for the explanations anf the links but unfortunately I couldn't well comunicate the message</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Best regards<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 10 Apr 2020 at 17:48, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr" style="font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif">
<p><a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200541371" target="_blank">https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200541371</a><br>
</p>
<p><a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.74.155108" target="_blank">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.74.155108</a><br>
</p>
<p><a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.80.235109" target="_blank">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.80.235109</a><br>
</p>
<p><a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118" target="_blank">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118</a><br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="gmail-m_7850429862648099355divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Abderrahmane Reggad <<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</a>><br>
<b>Sent:</b> Friday, April 10, 2020 5:38 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] A suggestion about the hybrid functional</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
If EECE is not onsite hybrid functional then hybrid means hybridization between exchange and correlation energy for localized states and doesn't mean hybridization between Hartree-Fock and DFT energies for localized states.</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
More question: What's the difference between the full hybrid and onsite hybrid functionals ? and how in which one do you classify the exact exchange functional?</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
Reference:<a href="http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf" target="_blank"> http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf</a></div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 10 Apr 2020 at 16:27, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
No.<br>
<br>
As Fabien explained:<br>
<br>
EECE is : exact exchange for correlated electrons; i.e. it is 100% HFx + <br>
DFT-correlation (inside the spheres and for one l only).<br>
<br>
onsite-HYBR: is hybrid DFT, like your second equation, but again only <br>
inside the sphere and for one l only.<br>
<br>
"full hybrids" is full-blown (for all states, in the whole unitcell) <br>
Hybrid-DFT with alpha according your input and DFT-correlation according <br>
your choice (case.in0).<br>
<br>
Am 10.04.2020 um 16:14 schrieb Abderrahmane Reggad:<br>
> EECE is onsite hybrid or not ?<br>
> <br>
> Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres and <br>
> is different from I know<br>
> <br>
> What about these 2 equations<br>
> <br>
> Exc (EECE) =EDFTxc+α(EHFx−EDFTxc)<br>
> Exc(HYBR) =EDFTxc+α(EHFx−EDFTx)<br>
> <br>
> <br>
> <br>
> On Fri, 10 Apr 2020 at 16:04, Abderrahmane Reggad <<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</a>
<br>
> <mailto:<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</a>>> wrote:<br>
> <br>
> EECE is onsite hybrid or not ?<br>
> <br>
> Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres<br>
> and is different from I know<br>
> <br>
> What about these 2 equations in the joined picture:<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> On Fri, 10 Apr 2020 at 15:25, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a><br>
> <mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>> wrote:<br>
> <br>
> "onsite hybrid" means hybrid applied only inside chosen LAPW<br>
> spheres (this is HYBR).<br>
> <br>
> EECE is also onsite, but 100% Hartree-Fock inside chosen LAPW<br>
> spheres: onsite-HF.<br>
> <br>
> <br>
> ------------------------------------------------------------------------<br>
> *From:* Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf of<br>
> Abderrahmane Reggad <<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</a><br>
> <mailto:<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</a>>><br>
> *Sent:* Friday, April 10, 2020 3:03 PM<br>
> *To:* A Mailing list for WIEN2k users<br>
> *Subject:* Re: [Wien] A suggestion about the hybrid functional<br>
> Hi<br>
> <br>
> What do you mean by onsite hybrid functional ? and how to<br>
> classify EECE and HYBR methods ?<br>
> <a href="http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf" rel="noreferrer" target="_blank">http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf</a><br>
> <br>
> and what do you mean by HYBR ?<br>
> <br>
> On Fri, 10 Apr 2020 at 14:05, Tran, Fabien<br>
> <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a> <mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>> wrote:<br>
> <br>
> Hi,<br>
> <br>
> The meaning of hybrid is always for hybridization between<br>
> the Hartree-Fock and DFT exchanges. I don't think that<br>
> hybrid has been used for hybridization between exchange and<br>
> correlation. At least not in the WIEN2k user's guide.<br>
> <br>
> FT<br>
> <br>
> <br>
> ------------------------------------------------------------------------<br>
> *From:* Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf<br>
> of Abderrahmane Reggad <<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</a><br>
> <mailto:<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</a>>><br>
> *Sent:* Friday, April 10, 2020 1:38 PM<br>
> *To:* A Mailing list for WIEN2k users<br>
> *Subject:* [Wien] A suggestion about the hybrid functional<br>
> To wien2k developpers<br>
> <br>
> In hybrid functionals introduced by Axel Becke and<br>
> implemented within wien2k code, the term hybrid has two<br>
> different meanings and it makes confusion.<br>
> The first meaning is that hybridization is between<br>
> Hartree-Fock and DFT theories to express the<br>
> exchange-correlation energy. The second meaning is related<br>
> to the onsite hybrid functionals. In this latter case, the<br>
> hybridization is between the exchange and correlation. The<br>
> EECE is an onsite hybrid with only exact exchange for<br>
> selected states weheras the onsite hybrid HYBR which is an<br>
> hybrid functional with the two meanings of hybridizations.<br>
> <br>
> My suggestion is to rename the the onsite hybrid functionals<br>
> as follows:<br>
> <br>
> - Using the hybridization term only to express the<br>
> hybridization between the Hartree-Fock and DFT theories and<br>
> using the proposed term ( mixing ) to express mixing between<br>
> between exchange and correlations interactions.<br>
> <br>
> - EECE for exact exchange<br>
> - MIX for HYBR choice<br>
> <br>
> I have always worked with the onsite hybrid functionals and<br>
> I have propose a similar notation that you will fing in the<br>
> following link:<br>
> <br>
> <a href="https://www.sciencedirect.com/science/article/abs/pii/S0921452617303915" rel="noreferrer" target="_blank">https://www.sciencedirect.com/science/article/abs/pii/S0921452617303915</a><br>
> <br>
> Best regards<br>
> <br>
> -- <br>
> Dr. Abderrahmane Reggad<br>
> Engineering Physics Laboratory<br>
> Faculty of Material Sciences, Ibn Khaldoun University,<br>
> Tiaret, 14000, Algeria<br>
> Tel: +213(0)561861963 - Algeria<br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">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" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
> <br>
> <br>
> -- <br>
> Dr. Abderrahmane Reggad<br>
> Engineering Physics Laboratory<br>
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret,<br>
> 14000, Algeria<br>
> Tel: +213(0)561861963 - Algeria<br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">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" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
> <br>
> <br>
> -- <br>
> Dr. Abderrahmane Reggad<br>
> Engineering Physics Laboratory<br>
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret,<br>
> 14000, Algeria<br>
> Tel: +213(0)561861963 - Algeria<br>
> <br>
> <br>
> <br>
> -- <br>
> Dr. Abderrahmane Reggad<br>
> Engineering Physics Laboratory<br>
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, <br>
> Algeria<br>
> Tel: +213(0)561861963 - Algeria<br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k:
<a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <br>
<a href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------</a>
<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Dr.
Abderrahmane Reggad<br>
Engineering Physics Laboratory</span></div>
<span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Faculty
of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>
Tel: +213(0)561861963 - Algeria<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Dr. Abderrahmane Reggad<br>Engineering Physics Laboratory</span></div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none"><span></span>Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>Tel: +213(0)561861963 - Algeria<br></div></div></div></div></div></div>