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Hi there, </div>
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The data in p_avg.dat are k-resolved, which means that point-wise, the symmetries are limited to the small group of rotations that preserve the specific k-point. However, you can still compare the matrix elements at two corresponding rotated k-points. </div>
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<br>
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If your bands are degenerate due to symmetry, it is also necessary to compare the correct corresponding partners of the occupied and unoccupied irreducible representations. </div>
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<br>
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Hope it helps </div>
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Pietro</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di Yu, Jingjing <jy95vowa@studserv.uni-leipzig.de><br>
<b>Inviato:</b> domenica 17 settembre 2023 19:01<br>
<b>A:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Oggetto:</b> [QE-users] one question about the matrix element calculation</font>
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<div class="PlainText">Dear QE community members,<br>
<br>
I am a beginner to do the DFT calculation. I have one question regarding <br>
to extracting matrix elements of the momentum operator between the <br>
valence and conduction bands wrriten in the file of "p_avg.dat".<br>
<br>
I am wondering if the corresponding matrix elements along the x, y, z <br>
directions should be that same if the crystal structure of material is <br>
cubic (isotropic)?<br>
<br>
Thanks a lot!<br>
<br>
Best regards,<br>
Jingjing Yu<br>
<br>
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