<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Freeze Ga d electron in the core, as it is done in most pseudo-potentials currently in use. No virtual-crystal approximation is applicable to atoms that have different occupied shells. This is *NOT* the case for Ga and Al, which are amongst the pairs of elements for which the VGA makes the most sense. The CVA is conceptually totally agnostic of the XC functional in use. If you have reliable PP'S of two isovalent elements, you can mix them independently of the XC functional used to construct them. HTH — Stefano<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 8 Jun 2019, at 12:57, Tuoc Vu N. (HUST) <<a href="mailto:tuoc.vungoc@hust.edu.vn" class="">tuoc.vungoc@hust.edu.vn</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><span class=""><span class="gmail-m_8300727114824896355gmail-Linkify">Dear QE experts,</span></span><br class=""><span class=""><span class="gmail-m_8300727114824896355gmail-Linkify"></span></span><div dir="ltr" class=""><div dir="ltr" class="">How can we generate the pseudo-potential (by <span class=""><span class="gmail-m_8300727114824896355gmail-Linkify"><span class=""><span class="gmail-Linkify">virtual.x distribution of Quantum Espresso) t</span></span>o simulate properties of random miscible alloys such as AlxGa1-xN
as the specific system of interest. <br class="">The valence configuration of Alluminium and Gallium is different (with and without d electron) so I've met a false. How can I solve it.<br class="">Further, is is possible that wit QE we could use VCA with the <i class="">PBEsol</i>
exchange-correlation (xc) functional then (if it is possible? ) use VCA with the
TB09-MGGA xc-functional for bandstructure derived calculation.<br class=""></span></span></div><div class=""><span class=""><span class="gmail-m_8300727114824896355gmail-Linkify">Is any references?<br class=""></span></span></div><div class=""><span class=""><span class="gmail-m_8300727114824896355gmail-Linkify">Many thanks and regards,<br class=""></span></span></div><div class=""><span class=""><span class="gmail-m_8300727114824896355gmail-Linkify">Tuoc Vu<br class=""></span></span></div><div dir="ltr" class=""><span class=""><span class="gmail-m_8300727114824896355gmail-Linkify"><br class=""></span></span></div></div></div></div></div></div>
_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""><div class="">
<span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><span style="font-size: 12px;" class="">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div style="margin: 0px;" class=""><font class="Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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