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<div>Thank you so much for reply.</div><div><br></div><div>I thought nosym is just used for preventing additional k points to be generated. The documentation doesn't say that nosym will make symmetry analysis fail.</div><div><br></div><div>Besides, I rerun the calculation, turning off nosym. But There comes another problem.</div><div><br></div><div>A partial output of bands.x now for gamma point is below</div><div><br></div><div><div>Band symmetry, D_3d (-3m) double point group:</div><div><br></div><div> e( 1 - 4) = -16.63750 eV 4 --> G_5+ L_4+ </div><div> e( 1 - 4) = -16.63750 eV 4 --> G_6+ L_5+ </div><div> e( 1 - 4) = -16.63750 eV 4 --> G_5- L_4- </div><div> e( 1 - 4) = -16.63750 eV 4 --> G_6- L_5- </div><div> e( 5 - 6) = -16.62527 eV 2 --> G_4+ L_6+ </div><div> e( 7 - 8) = -16.62265 eV 2 --> G_4- L_6- </div><div> e( 9 - 10) = -13.66107 eV 2 --> G_4- L_6- </div><div> e( 11 - 12) = -13.65905 eV 2 --> G_4+ L_6+ </div><div> e( 13 - 14) = -13.64175 eV 2 --> G_4+ L_6+ </div><div> e( 15 - 16) = -13.63940 eV 2 --> G_5+ L_4+</div></div><div><br></div><div>Previously I thought the number right before the arrow means duplication of the same symmetry. But the above output make this assumption false. What does number 4 mean in " e( 1 - 4) = -16.63750 eV 4 --> G_5+ L_4+"??</div><div>And since the e(1-4) four bands each has different symmetry, why don't they write like this</div><div><br></div><div><div>e( 1 - 1) = -16.63750 eV 1 --> G_5+ L_4+ </div><div>e( 2 - 2) = -16.63750 eV 1 --> G_6+ L_5+ </div><div>e( 3 - 3) = -16.63750 eV 1 --> G_5- L_4- </div><div>e( 4 - 4) = -16.63750 eV 1 --> G_6- L_5- </div></div><div><br></div><div>Thank you for helping</div><div><br></div><div id="ntes-pcmail-signature" style="font-family:'微软雅黑'"><font style="padding: 0; margin:0;"> </font>
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