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--></style></head><body lang=JA link=blue vlink="#954F72"><div class=WordSection1><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 lang=EN-US style='font-size:11.0pt'>Best Regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'>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 lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'><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 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 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 lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'><o:p> </o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif;color:black'>On 05/04/2017 13:43, <a href="mailto:nisihara225@gmail.com">nisihara225@gmail.com</a> wrote:</span><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif;color:black'><o:p></o:p></span></p><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>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 lang=EN-US style='font-size:11.0pt;color:black'> <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>I am studying ACE (Lin Lin, JCTC 2016, 12, 2242), now.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>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 align=left style='text-align:left'><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック",sans-serif;color:black'>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 lang=EN-US style='font-size:11.0pt;color:black'>Once the projection vector of ACE (Eq(14) of JCTC2016) is constructed,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>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 lang=EN-US style='font-size:11.0pt;color:black'>Then, I suggest saving the projection vector to storage after SCF calculation and<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>reading it before NSCF calculation. One can set arbitrary k-points in NSCF.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>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 lang=EN-US style='font-size:11.0pt;color:black'>I would like to hear your opinions on this idea.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'> <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>Best Regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'>Satomichi Nishihara<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;color:black'> <o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span lang=EN-US style='font-family:"ＭＳ Ｐゴシック",sans-serif;color:black'><br><br><br><o:p></o:p></span></p><pre><span lang=EN-US>_______________________________________________</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">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">http://qe-forge.org/mailman/listinfo/q-e-developers</a></span></pre></blockquote><p><span lang=EN-US style='font-size:10.5pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif;color:black'><o:p> </o:p></span></p></div></body></html>