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<div class="moz-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>
<br>
stefano<br>
<br>
On 06/04/2017 15:19, <a class="moz-txt-link-abbreviated" href="mailto:nisihara225@gmail.com">nisihara225@gmail.com</a> wrote:<br>
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<p class="MsoNormal"><span lang="EN-US">Dear Stefano,</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></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"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">Best
Regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">Satomichi
Nishihara<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:12.0pt;font-family:"ＭＳ
Ｐゴシック",sans-serif" lang="EN-US"><o:p> </o:p></span></p>
<div
style="mso-element:para-border-div;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
moz-do-not-send="true" href="mailto:degironc@sissa.it">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 moz-do-not-send="true"
href="mailto:q-e-developers@qe-forge.org">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
style="font-size:12.0pt;font-family:"ＭＳ
Ｐゴシック",sans-serif" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:left" align="left"><span
style="font-size:12.0pt;font-family:"ＭＳ
Ｐゴシック",sans-serif;color:black" lang="EN-US">On
05/04/2017 13:43, <a moz-do-not-send="true"
href="mailto:nisihara225@gmail.com">nisihara225@gmail.com</a>
wrote:</span><span
style="font-size:12.0pt;font-family:"ＭＳ
Ｐゴシック",sans-serif;color:black" lang="EN-US"><o:p></o:p></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,<o:p></o:p></span></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black" lang="EN-US"> <o:p></o:p></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.<o:p></o:p></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 ?<o:p></o:p></span></p>
</blockquote>
<p class="MsoNormal" style="text-align:left" align="left"><span
style="font-family:"ＭＳ
Ｐゴシック",sans-serif;color:black" 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>
<o:p></o:p></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,<o:p></o:p></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.<o:p></o:p></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<o:p></o:p></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.<o:p></o:p></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.<o:p></o:p></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.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black" lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black" lang="EN-US">Best
Regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black" lang="EN-US">Satomichi
Nishihara<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black" lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:left" align="left"><span
style="font-family:"ＭＳ
Ｐゴシック",sans-serif;color:black" lang="EN-US"><br>
<br>
<br>
<o:p></o:p></span></p>
<pre><span lang="EN-US">_______________________________________________</span></pre>
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<p><span style="font-size:10.5pt" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:12.0pt;font-family:"ＭＳ
Ｐゴシック",sans-serif;color:black" lang="EN-US"><o:p> </o:p></span></p>
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