<html>
<head>
<meta content="text/html; charset=UTF-8" http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">On 05/04/2017 13:43,
<a class="moz-txt-link-abbreviated" href="mailto:nisihara225@gmail.com">nisihara225@gmail.com</a> wrote:<br>
</div>
<blockquote cite="mid:58e4d83a.0dd6620a.7b98b.4fb1@mx.google.com"
type="cite">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<meta name="Generator" content="Microsoft Word 15 (filtered
medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:"Yu Gothic";
panose-1:2 11 4 0 0 0 0 0 0 0;}
@font-face
{font-family:"Yu Gothic";
panose-1:2 11 4 0 0 0 0 0 0 0;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0mm;
margin-bottom:.0001pt;
text-align:justify;
text-justify:inter-ideograph;
font-size:10.5pt;
font-family:"游ゴシック",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:#954F72;
text-decoration:underline;}
.MsoChpDefault
{mso-style-type:export-only;}
/* Page Definitions */
@page WordSection1
{size:612.0pt 792.0pt;
margin:99.25pt 30.0mm 30.0mm 30.0mm;}
div.WordSection1
{page:WordSection1;}
--></style>
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US">Dear QE’s developers,</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am studying ACE (Lin
Lin, JCTC 2016, 12, 2242), now.</span></p>
<p class="MsoNormal"><span lang="EN-US">And I have one question:
May ACE allow us to plot band structures of hybrid
functionals ?</span></p>
</div>
</blockquote>
NO, and maybe yes.<br>
the ACE construction builds the projectors for the provided
k-points.<br>
This requires the knowledge of the full Vx phi for a number of
orbitals which you only know on the k-points you used in the scf
cycle.<br>
However one could Fourier interpolate/Wannier interpolate the ACE
projectors to a set of non-scf k-points to perform the band
structure.<br>
Beware: the ACE construction is good only for the bands you built
the projector for.<br>
<br>
stefano<br>
<br>
<blockquote cite="mid:58e4d83a.0dd6620a.7b98b.4fb1@mx.google.com"
type="cite">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US">Once the projection
vector of ACE (Eq(14) of JCTC2016) is constructed,</span></p>
<p class="MsoNormal"><span lang="EN-US">the exact-exchange
operator is independent of all the wave functions in the
Fermi sea.</span></p>
<p class="MsoNormal"><span lang="EN-US">Then, I suggest saving
the projection vector to storage after SCF calculation and</span></p>
<p class="MsoNormal"><span lang="EN-US">reading it before NSCF
calculation. One can set arbitrary k-points in NSCF.</span></p>
<p class="MsoNormal"><span lang="EN-US">This scheme is similar
to non-local potential of PAW or density matrix of LDA+U.</span></p>
<p class="MsoNormal"><span lang="EN-US">I would like to hear
your opinions on this idea.</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best Regards,</span></p>
<p class="MsoNormal"><span lang="EN-US">Satomichi Nishihara</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Q-e-developers mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Q-e-developers@qe-forge.org">Q-e-developers@qe-forge.org</a>
<a class="moz-txt-link-freetext" href="http://qe-forge.org/mailman/listinfo/q-e-developers">http://qe-forge.org/mailman/listinfo/q-e-developers</a>
</pre>
</blockquote>
<p><br>
</p>
</body>
</html>