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Dear Users,</div>
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I have successfully completed the band structure calculations for my triclinic system using the following high symmetry points:</div>
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K_POINTS crystal_b</div>
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11</div>
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0 -0.5 0 10</div>
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0 0 0 10</div>
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0.5 0 0 0</div>
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0.5 -0.5 0 14</div>
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0 0 0 14</div>
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-0.5 0 0.5 0</div>
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-0.5 -0.5 0.5 17</div>
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0 0 0 10</div>
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0 0 0.5 0</div>
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0 -0.5 0.5 14</div>
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0 0 0 0</div>
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Upon plotting the phonon dispersion using these points, I noticed that the zero point is slightly shifted away from Gamma, instead of being exactly at Gamma.</div>
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Having successfully completed the electron-phonon calculations using ph.x code, I am now preparing to perform phonon-dispersion calculations with matdyn.x. My question is whether I should use the same high symmetry points for the phonon-dispersion calculations,
or if different q-points are required to correct this issue.</div>
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Thank you for any guidance you can provide.</div>
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Best regards,</div>
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Elham Rezaee</div>
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PhD Student</div>
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University of New Brunswick, Canada</div>
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