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<div>Dear developers:</div><div> I am using QE6.1 and calculating TaAs right now. TaAs belongs to ibrav 7. According to "Points inside the Brillouin zone" pdf. I choosed gG-gS-N-gS1 path. But I found the output of bands.x contains only three high-symmetry points. The N point is missing</div><div><br></div><div><div>high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000</div><div>high-symmetry point: 0.5435 0.0000 0.0000 x coordinate 0.5435</div><div>high-symmetry point: 0.4565 0.0000 0.2951 x coordinate 0.8512</div></div><div><br></div><div><br></div><div>I tried several cases, and found as soon as I put gS right before N, the high-symmetry point number is wrong. For example, gG-N-gS-gS1 will give 4 symmetry point correctly.</div><div><br></div><div><div>high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000</div><div>high-symmetry point: 0.5000 0.0000 0.1475 x coordinate 0.5213</div><div>high-symmetry point: 0.5435 0.0000 0.0000 x coordinate 0.6751</div><div>high-symmetry point: 0.4565 0.0000 0.2951 x coordinate 0.9828</div></div><div><br></div><div>below is my scf file</div><div>---------------------------------</div><div><br></div><div id="ntes-pcmail-signature" style="font-family:'微软雅黑'"><font style="padding: 0; margin:0;"> </font>
</div><div>&CONTROL</div><div>prefix='TaAs',</div><div>calculation='bands',</div><div>restart_mode='from_scratch',</div><div>wf_collect=.true.,</div><div>verbosity='high',</div><div>outdir='./qe_tmpdir',</div><div>pseudo_dir='./pseudo',</div><div>/</div><div>&SYSTEM</div><div> ibrav = 7,celldm(1) = 6.490830825570885,celldm(3)=3.389134738558286,nat = 4,ntyp = 2,</div><div> ecutwfc = 50,ecutrho = 450,</div><div>/</div><div>&ELECTRONS</div><div> conv_thr = 1.0d-10, </div><div>/</div><div>ATOMIC_SPECIES</div><div>Ta 180.94788 Ta.pbe-spn-kjpaw_psl.0.2.UPF</div><div>As 74.921595 As.pbe-n-kjpaw_psl.0.2.UPF</div><div>ATOMIC_POSITIONS crystal</div><div>As 0.5000 0.1670 0.6670</div><div>As 0.0000 0.4170 0.4170</div><div>Ta 0.5000 0.7500 0.2500</div><div>Ta 0.0000 0.0000 0.0000</div><div>K_POINTS tpiba_b</div><div>4</div><div>gG 6 </div><div>gS 6 </div><div>N 6 </div><div>gS1 1</div>
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