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<p class="MsoNormal">Also, I might suggest to use a new tool that we have recently released, PAOFLOW, available here:
<a href="http://aflow.org/src/paoflow/">http://aflow.org/src/paoflow/</a><o:p></o:p></p>
<p class="MsoNormal">With that you can compute band structures and much more provided that you can run a projwfc.x post-processing.<o:p></o:p></p>
<p class="MsoNormal">marco<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:9.0pt;font-family:"Helvetica Neue Light";color:black">Marco Buongiorno Nardelli, PhD <br>
University Distinguished Research Professor<br>
University of North Texas Physics and Chemistry<br>
CEMI, Center for Experimental Music and Intermedia</span><span style="font-family:"Helvetica Neue Light";color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;font-family:"Helvetica Neue Light";color:black">iARTA, Initiative for Advanced Research in Technology and the Arts</span><span style="font-family:"Helvetica Neue Light";color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;font-family:"Helvetica Neue Light";color:black">ArtSciLab, ATEC @ the University of Texas at Dallas<br>
<br>
<a href="http://ermes.unt.edu"><span style="color:#8E000B">http://ermes.unt.edu</span></a></span><span style="font-family:"Helvetica Neue Light";color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;font-family:"Helvetica Neue Light";color:black"><a href="http://www.materialssoundmusic.com"><span style="color:#8E000B">http://www.materialssoundmusic.com</span></a></span><span style="font-family:"Helvetica Neue Light";color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">developers <developers-bounces@lists.quantum-espresso.org> on behalf of dario rocca <roccad@gmail.com><br>
<b>Reply-To: </b>General discussion list for Quantum ESPRESSO developers <developers@lists.quantum-espresso.org><br>
<b>Date: </b>Sunday, May 6, 2018 at 9:22 AM<br>
<b>To: </b>General discussion list for Quantum ESPRESSO developers <developers@lists.quantum-espresso.org><br>
<b>Subject: </b>[EXT] Re: [QE-developers] Hybrid functional band structure calculation<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><a name="_MailOriginalBody">Dear Shuyang, <o:p></o:p></a></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody">As the error message says you cannot do a non-scf calculation with hybrid functionals (namely, you cannot set calculation='bands' or 'nscf').<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody">As an alternative way to compute the bands with PBE0, you can perform a PBE0 scf calculation with nbnd equal to the number of bands you want to compute<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody">and by choosing the densest k-point grid you can afford. Then, you can extract with a script the bandstructure from the scf calculations by selecting<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody">high symmetry k-points and the other k-points that lie in between two high symmetry points.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody">Of course at first you have to make sure that the k-point grid you chose contains enough k-points to obtain a reasonably smooth bandstructure.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody">Best,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody">Dario<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody">On Sun, May 6, 2018 at 3:43 PM, Shuyang Yang <</span><a href="mailto:shuyang1@andrew.cmu.edu" target="_blank"><span style="mso-bookmark:_MailOriginalBody">shuyang1@andrew.cmu.edu</span><span style="mso-bookmark:_MailOriginalBody"></span></a><span style="mso-bookmark:_MailOriginalBody">>
wrote:<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody">Hi, All,<br>
<br>
After I run the scf calculation with PBE0, I want to use calculation=‘bands’ with PBE0, but this message occurs:<br>
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Error in routine setup (1):<br>
hybrid XC not allowed in non-scf calculations<br>
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Does any one know how to fix it ? Or how can I calculate the hybrid function band structure in the right way.<br>
My qe version is 6.1<br>
<br>
Best,<br>
Shuyang,<br>
Carnegie Mellon University<br>
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</span><a href="https://lists.quantum-espresso.org/mailman/listinfo/developers" target="_blank"><span style="mso-bookmark:_MailOriginalBody">https://lists.quantum-espresso.org/mailman/listinfo/developers</span><span style="mso-bookmark:_MailOriginalBody"></span></a><span style="mso-bookmark:_MailOriginalBody"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="mso-bookmark:_MailOriginalBody"><o:p> </o:p></span></p>
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