<div dir="auto"><div dir="auto">thank you, Stefano.</div><div dir="auto">I hope someone implements this method!</div><div dir="auto"><br></div><div dir="auto">Best regards,</div><div dir="auto">Satomichi</div><div><br><div class="gmail_extra"><br><div class="gmail_quote">2017/04/06 23:16 "stefano de gironcoli" <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>>:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div class="m_797531591481881908moz-cite-prefix">Dear Satomichi Nishihara,<br>
I think it would.<br>
I think the interpolated ACE projectors should be a good
approximation of the ones one could obtain with a very dense grid
so it should be ok up to the bands included in the summation. I
don't know if anybody is trying to implement this but it would be
a nice feature to have because it would allow to do nscf
calculations with hybrids, at least approximately. <br><font color="#888888">
<br>
stefano</font><div class="elided-text"><br>
<br>
On 06/04/2017 15:19, <a class="m_797531591481881908moz-txt-link-abbreviated" href="mailto:nisihara225@gmail.com" target="_blank">nisihara225@gmail.com</a> wrote:<br>
</div></div><div class="elided-text">
<blockquote type="cite">
<div class="m_797531591481881908WordSection1">
<p class="MsoNormal"><span lang="EN-US">Dear Stefano,</span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">you are correct. I
misunderstood the formulation of ACE.</span></p>
<p class="MsoNormal"><span lang="EN-US">Because the projectors
depend on a k-point, it is impossible to apply for another
k-point.</span></p>
<p class="MsoNormal"><span lang="EN-US">As you pointed out,
interpolation of the projectors in BZ will yield approximate
band structure.</span></p>
<p class="MsoNormal"><span lang="EN-US">Will it be worth to try
this approximate band structure ?</span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">Best
Regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">Satomichi
Nishihara<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0mm 0mm 0mm">
<p class="MsoNormal" style="border:none;padding:0mm"><b>差出人<span lang="EN-US">: </span></b><span lang="EN-US"><a href="mailto:degironc@sissa.it" target="_blank">stefano
de gironcoli</a><br>
</span><b>送信日時<span lang="EN-US">: </span></b><span lang="EN-US">2017</span>年<span lang="EN-US">4</span>月<span lang="EN-US">5</span>日<span lang="EN-US"> 22:05<br>
</span><b>宛先<span lang="EN-US">: </span></b><span lang="EN-US"><a href="mailto:q-e-developers@qe-forge.org" target="_blank">q-e-developers@qe-forge.org</a><br>
</span><b>件名<span lang="EN-US">: </span></b><span lang="EN-US">Re: [Q-e-developers] ACE allows us to plot
band structures of Hybridfunctionals ?</span></p>
</div>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-align:left" align="left"><span lang="EN-US">On
05/04/2017 13:43, <a href="mailto:nisihara225@gmail.com" target="_blank">nisihara225@gmail.com</a>
wrote:</span><span lang="EN-US"><u></u><u></u></span></p>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">Dear QE</span><span style="font-size:11.0pt;color:black">’<span lang="EN-US">s
developers,<u></u><u></u></span></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US"> <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">I am
studying ACE (Lin Lin, JCTC 2016, 12, 2242), now.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">And I
have one question: May ACE allow us to plot band
structures of hybrid functionals ?<u></u><u></u></span></p>
</blockquote>
<p class="MsoNormal" style="text-align:left" align="left"><span lang="EN-US">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>
<br>
<u></u><u></u></span></p>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">Once the
projection vector of ACE (Eq(14) of JCTC2016) is
constructed,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">the
exact-exchange operator is independent of all the wave
functions in the Fermi sea.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">Then, I
suggest saving the projection vector to storage after SCF
calculation and<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">reading
it before NSCF calculation. One can set arbitrary k-points
in NSCF.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">This
scheme is similar to non-local potential of PAW or density
matrix of LDA+U.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">I would
like to hear your opinions on this idea.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US"> <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">Best
Regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US">Satomichi
Nishihara<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black" lang="EN-US"> <u></u><u></u></span></p>
<p class="MsoNormal" style="text-align:left" align="left"><span lang="EN-US"><br>
<br>
<br>
<u></u><u></u></span></p>
<pre><span lang="EN-US">______________________________<wbr>_________________</span></pre>
<pre><span lang="EN-US">Q-e-developers mailing list</span></pre>
<pre><span lang="EN-US"><a href="mailto:Q-e-developers@qe-forge.org" target="_blank">Q-e-developers@qe-forge.org</a></span></pre>
<pre><span lang="EN-US"><a href="http://qe-forge.org/mailman/listinfo/q-e-developers" target="_blank">http://qe-forge.org/mailman/<wbr>listinfo/q-e-developers</a></span></pre>
</blockquote>
<p><span style="font-size:10.5pt" lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
</div>
</blockquote>
<p><br>
</p>
</div></div>
</blockquote></div><br></div></div></div>