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Hi Lorenzo, </div>
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Thanks for your reply. I just set lsym=.false. and no_overlap=.false. and ran bands.x again as you suggested. I'm waiting for the results now. </div>
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Just in case it doesn't work, may I have more details on how to find out the intersection points by hand? In the output of the original band structure calculation, K is located at 0.000 and G at 0.750 along the horizontal axis. But I don't know how QE transforms
the k vector corresponding to K and G to a single number. I tried to read the source code but didn't understand it. </div>
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In the bands calculation, the specific k points are chosen unlike the scf calculation where it's automatic. May I know how the grid is formed based on the specific k points? Then, I'd be able to check that the intersection points lie on the grid. </div>
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Thanks. </div>
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Regards, </div>
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Truman</div>
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National University of Singapore</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paulatz@gmail.com><br>
<b>Sent:</b> Tuesday, March 23, 2021 12:53 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Dense k Point Interpolation to Arbitrary k Points for a Band Structure</font>
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<div>Hello Truman,</div>
<div>the bands code decides if bands cross or avoid using different criteria: per default symmetry, otherwise overlap of wfcs. You may getting a better result by changing criteria. Otherwise, you'll have to find the intersection point by hand, but if it incommensurate
with the grid, it will always show as a discontinuity if you zoom in close enough</div>
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<div>regards</div>
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<div>--<br>
<span style="font-size:0.9em; color:gray">Lorenzo Paulatto - Paris<span></span></span></div>
<div class="x_gmail_quote_attribution">On Mar 22 2021, at 4:27 pm, Truman Ng Yu <ngtruman@nus.edu.sg> wrote:</div>
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<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif">Hi QE users, </font></font></div>
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<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif"><font style="font-family:Calibri,Helvetica,sans-serif">I'm using QE 6.7MaX. I plotted a band structure with the following k point coordinates.</font></font></font></div>
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<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif"><font style="font-family:Calibri,Helvetica,sans-serif">K_POINTS {crystal_b}</font></font></font></div>
<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif"><font style="font-family:Calibri,Helvetica,sans-serif">2</font></font></font></div>
<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif"><font style="font-family:Calibri,Helvetica,sans-serif"> 0.375 0.375 0.750 2000 !K</font></font></font></div>
<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif"><font style="font-family:Calibri,Helvetica,sans-serif"> 0.000 0.000 0.000 2000 !G</font></font></font></div>
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<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif">I'd like to include specific k points in between K and G such that the expected band crossing at the red dot in the figure below is captured in the band structure.
How do I choose the k points such that this is possible?</font></font></div>
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<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif">Thanks. </font></font></div>
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<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif">Regards, </font></font></div>
<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif">Truman</font></font></div>
<div><font style="font-size:12pt"><font style="font-family:Calibri,Arial,Helvetica,sans-serif">National University of Singapore</font></font></div>
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