<div dir="ltr">Thank you very much.<br><br><br clear="all"><div dir="ltr">Ali Tavana, PhD.,<br>Assistant Prof.,<br>Department of Physics,<br>University of Mohaghegh Ardabili,<br>Ardabil, Iran.<br><br>TEL: +98 451 5512081 (2430)<br>
FAX: +98 451 5514701<br>EMAIL: <a href="mailto:a_tavana@alum.sharif.edu" target="_blank">a_tavana@alum.sharif.edu</a>, <a href="mailto:tavana@uma.ac.ir" target="_blank">tavana@uma.ac.ir</a><br><br><div style="padding:0px;margin-left:0px;margin-top:0px;overflow:hidden;word-wrap:break-word;color:black;font-size:10px;text-align:left;line-height:130%">
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<br><br><div class="gmail_quote">On Tue, Jan 10, 2012 at 9:01 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
On Jan 10, 2012, at 8:22 , Ali Tavana wrote:<br>
<br>
> I am looking for the reference paper for the VCA implementation<br>
> in QE (i.e. virtual.x code).<br>
<br>
there is no such paper. This is the VCA implementation in QE,<br>
if I remember correctly:<br>
V^{(vca)} = V_{loc)^{(vca)} + V_{nl}^{(vca)}<br>
where<br>
V_{loc)^{(vca)} = x V_{loc}^{(1)} + (1-x) V_{loc}^{(2)}<br>
and<br>
V_{nl)^{(vca)} = \sum_{ij} |\beta^{(1)}_i> x D^{(1)}_{ij} <\beta^<br>
{(1)}_j|<br>
+ \sum_{ij} |\beta^{(2)}_i> (1-x) D^{(2)}_{ij}<br>
<\beta^{(2)}_j|<br>
where<br>
V_{loc}^{(n)}(r) is the local part of PP n ;<br>
\beta^{{n)}_i(r) are the projectors for PP n ;<br>
D^{(n))_{ij} are the (bare) components of matrix D for PP n<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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