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<div>Dear developers,</div><div> previously, I send an email about symmetry analysis in calculating Bi2Se3 <a href="http://www.mail-archive.com/pw_forum@pwscf.org/msg31533.html" _src="http://www.mail-archive.com/pw_forum@pwscf.org/msg31533.html">http://www.mail-archive.com/pw_forum@pwscf.org/msg31533.html</a></div><div> But I pasted the wrong input file in that email. The symmetry info in that post is generated for Bi2Se3 without spin orbit coupling.</div><div><br></div><div> Now, I calculated Bi2Se3 with spin orbit coupling. What I got is not right. There is no parity information labeled u and g.</div><div> Below is the output of bands.x for gamma point</div><div><br></div><div>-----------------------------</div><div><div>xk=( 0.00000, 0.00000, 0.00000 )</div><div><br></div><div> double point group C_1 (1) </div><div> there are 2 classes and 1 irreducible representations</div><div> the character table:</div><div><br></div><div> E -E </div><div> </div><div>G_2 1.00 -1.00</div><div><br></div><div> the symmetry operations in each class and the name of the first element:</div><div><br></div><div> E 1</div><div> </div><div> -E -1</div><div> </div><div><br></div><div> Band symmetry, C_1 (1) double point group:</div><div><br></div><div> e( 1 - 4) = -16.63750 eV 4 --> 4 G_2 </div><div> e( 5 - 6) = -16.62527 eV 2 --> 2 G_2 </div><div> e( 7 - 8) = -16.62265 eV 2 --> 2 G_2 </div><div> e( 9 - 10) = -13.66107 eV 2 --> 2 G_2 </div><div> e( 11 - 12) = -13.65905 eV 2 --> 2 G_2 </div><div> e( 13 - 14) = -13.64175 eV 2 --> 2 G_2 </div><div> e( 15 - 16) = -13.63940 eV 2 --> 2 G_2 </div><div> e( 17 - 18) = -13.63741 eV 2 --> 2 G_2 </div><div> e( 19 - 20) = -13.63672 eV 2 --> 2 G_2 </div><div> e( 21 - 22) = -6.40199 eV 2 --> 2 G_2 </div><div> e( 23 - 24) = -5.17683 eV 2 --> 2 G_2 </div><div> e( 25 - 26) = -5.15601 eV 2 --> 2 G_2 </div><div> e( 27 - 28) = -1.79777 eV 2 --> 2 G_2 </div><div> e( 29 - 30) = -1.02045 eV 2 --> 2 G_2 </div><div> e( 31 - 32) = 5.18513 eV 2 --> 2 G_2 </div><div> e( 33 - 34) = 5.40747 eV 2 --> 2 G_2 </div><div> e( 35 - 36) = 6.03590 eV 2 --> 2 G_2 </div><div> e( 37 - 38) = 6.14972 eV 2 --> 2 G_2 </div><div> e( 39 - 40) = 6.19631 eV 2 --> 2 G_2 </div><div> e( 41 - 42) = 6.51310 eV 2 --> 2 G_2 </div><div> e( 43 - 44) = 6.80580 eV 2 --> 2 G_2 </div><div> e( 45 - 46) = 7.20470 eV 2 --> 2 G_2 </div><div> e( 47 - 48) = 7.50637 eV 2 --> 2 G_2 </div><div> e( 49 - 50) = 8.05825 eV 2 --> 2 G_2 </div><div> e( 51 - 52) = 9.13333 eV 2 --> 2 G_2 </div><div> e( 53 - 54) = 9.27043 eV 2 --> 2 G_2 </div><div> e( 55 - 56) = 9.86223 eV 2 --> 2 G_2 </div><div> e( 57 - 58) = 11.09081 eV 2 --> 2 G_2 </div><div> e( 59 - 60) = 11.46791 eV 2 --> 2 G_2 </div><div> e( 61 - 62) = 13.77176 eV 2 --> 2 G_2 </div><div> e( 63 - 64) = 14.35855 eV 2 --> 2 G_2 </div></div><div><br></div><div>----------------------</div><div><br></div><div>Is this right? There are no u and g like Bi2Se3 without SOC. How can I tell the parity? And the symmetry seems too simple.</div><div><br></div><div>----------------------</div><div><br></div><div>below is my Bi2Se3 with SOC bands.in</div><div><br></div><div><div>&CONTROL</div><div>prefix='Bi2Se3_SOC',</div><div>calculation='bands',</div><div>restart_mode='from_scratch',</div><div>wf_collect=.true.,</div><div>verbosity='high',</div><div>outdir='./quantum_espresso/qe_tmpdir',</div><div>pseudo_dir='./quantum_espresso/pseudo',</div><div>/</div><div>&SYSTEM</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ibrav = -5,celldm(1) =18.5969068371645,celldm(4)=0.9115970970052608,nat = 5,ntyp = 3,</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ecutwfc = 40,ecutrho = 500,</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>noncolin=.true.,lspinorb=.true.,starting_magnetization=0.,</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>nbnd=64,</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>nosym=.true.,</div><div>/</div><div>&ELECTRONS</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>conv_thr = 1.0d-10, !default 1d-6</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>diago_full_acc=.true.,<span class="Apple-tab-span" style="white-space:pre"> </span>!increase empty bands accuracy</div><div>/</div><div>ATOMIC_SPECIES</div><div>Bi <span class="Apple-tab-span" style="white-space:pre"> </span>208.98040 <span class="Apple-tab-span" style="white-space:pre"> </span>Bi.rel-pbe-dn-kjpaw_psl.0.2.2.UPF</div><div>Se1<span class="Apple-tab-span" style="white-space:pre"> </span>78.971<span class="Apple-tab-span" style="white-space:pre"> </span>Se.rel-pbe-n-kjpaw_psl.0.2.UPF</div><div>Se2<span class="Apple-tab-span" style="white-space:pre"> </span>78.971<span class="Apple-tab-span" style="white-space:pre"> </span>Se.rel-pbe-n-kjpaw_psl.0.2.UPF</div><div>ATOMIC_POSITIONS crystal</div><div>Bi<span class="Apple-tab-span" style="white-space:pre"> </span>0.3990<span class="Apple-tab-span" style="white-space:pre"> </span>0.3990<span class="Apple-tab-span" style="white-space:pre"> </span>0.3990</div><div>Bi<span class="Apple-tab-span" style="white-space:pre"> </span>0.6010<span class="Apple-tab-span" style="white-space:pre"> </span>0.6010<span class="Apple-tab-span" style="white-space:pre"> </span>0.6010</div><div>Se1<span class="Apple-tab-span" style="white-space:pre"> </span>1.0000<span class="Apple-tab-span" style="white-space:pre"> </span>1.0000<span class="Apple-tab-span" style="white-space:pre"> </span>1.0000</div><div>Se2<span class="Apple-tab-span" style="white-space:pre"> </span>0.2060<span class="Apple-tab-span" style="white-space:pre"> </span>0.2060<span class="Apple-tab-span" style="white-space:pre"> </span>0.2060</div><div>Se2<span class="Apple-tab-span" style="white-space:pre"> </span>0.7940<span class="Apple-tab-span" style="white-space:pre"> </span>0.7940<span class="Apple-tab-span" style="white-space:pre"> </span>0.7940</div><div>K_POINTS crystal_b</div><div>5</div><div>0.00000 0.00000 0.00000 1 !gG</div><div>0.50000 0.50000 0.50000 1 !Z</div><div>0.50000 0.50000 -0.00000 1 !F</div><div>0.00000 0.00000 0.00000 1 !gG</div><div>0.00000 0.00000 -0.50000 1 !L1</div></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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