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I had this problem before and the solution was to choose the number of divisions between high-symmetry points proportional to their lengths. So if G-X is the longest in BZ, the number of divisions for G-X would be the largest. QE gurus may know why this happens
but I don’t.
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<div>Cheers,</div>
<div>Vahid</div>
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<div>Vahid Askarpour</div>
<div>Department of physics and atmospheric science</div>
<div>Dalhousie University</div>
<div>Halifax, NS</div>
<div>CANADA<br>
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<blockquote type="cite">
<div>On Aug 11, 2024, at 11:00 AM, wangzongyi via users <users@lists.quantum-espresso.org> wrote:</div>
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<span style="font-weight: bold; font-size: 12px;">CAUTION:</span><span class="Apple-converted-space"> </span>The Sender of this email is not from within Dalhousie.</div>
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<div style="margin: 0px; font-size: 14px;">Dear all </div>
<div style="margin: 0px; font-size: 14px;"> I am trying to calculate the band structure of Bi2Se3 in the procession below:</div>
<div style="margin: 0px; font-size: 14px;">1.<span>mpirun -np $SLURM_NTASKS pw.x < scf.in > scf.out</span></div>
<div style="margin: 0px; font-size: 14px;">2.<span>mpirun -np $SLURM_NTASKS pw.x < bands.in > bands.out</span></div>
<div style="margin: 0px; font-size: 14px;">3.<span>mpirun -np $SLURM_NTASKS bands.x < pp.bands.in > pp.bands.out</span></div>
<div style="margin: 0px; font-size: 14px;"><span><br>
</span></div>
<div style="margin: 0px; font-size: 14px;"><span>However, after I finished this procession, the pp.bands.out file showed me the following information:</span></div>
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</span></div>
<p style="margin: 0px; font-size: 14px;"><span></span></p>
<div style="margin: 0px;"><strong> high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000</strong></div>
<div style="margin: 0px;"><strong> high-symmetry point: 0.0000 0.0000 0.2167 x coordinate 0.2167</strong></div>
<div style="margin: 0px;"><strong> high-symmetry point: 0.0000-0.5774 0.1445 x coordinate 0.2167</strong></div>
<div style="margin: 0px;"><strong> high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.8119</strong></div>
<div style="margin: 0px;"><strong> high-symmetry point: -0.5000-0.2887 0.0722 x coordinate 1.3937</strong></div>
<div style="margin: 0px; font-size: 14px;"><span><br>
</span>It is difficult for me to understand why the x coordinate of the second point and the third point turned out to be same. I am wondering whether I have made any error in my <em>bands.in</em><span class="Apple-converted-space"> </span>file . The<span class="Apple-converted-space"> </span><em>bands.in</em><span class="Apple-converted-space"> </span>file
is shown in the following lines. It is worth to mention that even if I change the number before !L from 20 to 1, the second and the third coordinate are still the same. </div>
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<div style="margin: 0px; font-size: 14px;">&CONTROL</div>
<div style="margin: 0px; font-size: 14px;"> calculation = 'bands'</div>
<div style="margin: 0px; font-size: 14px;"> etot_conv_thr = 5.0000000000d-05</div>
<div style="margin: 0px; font-size: 14px;"> forc_conv_thr = 1.0000000000d-04</div>
<div style="margin: 0px; font-size: 14px;"> outdir = './out/'</div>
<div style="margin: 0px; font-size: 14px;"> prefix = 'Bi2Se3'</div>
<div style="margin: 0px; font-size: 14px;"> pseudo_dir = '../pseudo/'</div>
<div style="margin: 0px; font-size: 14px;"> tprnfor = .true.</div>
<div style="margin: 0px; font-size: 14px;"> tstress = .true.</div>
<div style="margin: 0px; font-size: 14px;"> verbosity = 'high'</div>
<div style="margin: 0px; font-size: 14px;">/</div>
<div style="margin: 0px; font-size: 14px;">&SYSTEM</div>
<div style="margin: 0px; font-size: 14px;"> degauss = 1.4699723600d-02</div>
<div style="margin: 0px; font-size: 14px;"> ecutrho = 3.6000000000d+02</div>
<div style="margin: 0px; font-size: 14px;"> ecutwfc = 4.5000000000d+01</div>
<div style="margin: 0px; font-size: 14px;"> ibrav = 0</div>
<div style="margin: 0px; font-size: 14px;"> nat = 5</div>
<div style="margin: 0px; font-size: 14px;"> nosym = .true.</div>
<div style="margin: 0px; font-size: 14px;"> ntyp = 2</div>
<div style="margin: 0px; font-size: 14px;"> nbnd = 120</div>
<div style="margin: 0px; font-size: 14px;"> occupations = 'smearing'</div>
<div style="margin: 0px; font-size: 14px;"> smearing = 'cold'</div>
<div style="margin: 0px; font-size: 14px;"> noncolin = .true.</div>
<div style="margin: 0px; font-size: 14px;"> lspinorb = .true.</div>
<div style="margin: 0px; font-size: 14px;"> starting_magnetization(1) = 0.0d0</div>
<div style="margin: 0px; font-size: 14px;"> starting_magnetization(2) = 0.0d0</div>
<div style="margin: 0px; font-size: 14px;">/</div>
<div style="margin: 0px; font-size: 14px;">&ELECTRONS</div>
<div style="margin: 0px; font-size: 14px;"> conv_thr = 1.0000000000d-09</div>
<div style="margin: 0px; font-size: 14px;"> electron_maxstep = 80</div>
<div style="margin: 0px; font-size: 14px;"> mixing_beta = 4.0000000000d-01</div>
<div style="margin: 0px; font-size: 14px;">/</div>
<div style="margin: 0px; font-size: 14px;">ATOMIC_SPECIES</div>
<div style="margin: 0px; font-size: 14px;">Bi 208.9804 Bi.NC.FR.PBEsol.stringent.UPF</div>
<div style="margin: 0px; font-size: 14px;">Se 78.96 Se.NC.FR.PBEsol.stringent.UPF</div>
<div style="margin: 0px; font-size: 14px;">ATOMIC_POSITIONS crystal</div>
<div style="margin: 0px; font-size: 14px;">Bi 0.3990000000 0.3990000000 0.6970000000 </div>
<div style="margin: 0px; font-size: 14px;">Bi 0.6010000000 0.6010000000 0.3030000000 </div>
<div style="margin: 0px; font-size: 14px;">Se -0.0000000000 -0.0000000000 0.5000000000 </div>
<div style="margin: 0px; font-size: 14px;">Se 0.2060000000 0.2060000000 0.1180000000 </div>
<div style="margin: 0px; font-size: 14px;">Se 0.7940000000 0.7940000000 0.8820000000 </div>
<div style="margin: 0px; font-size: 14px;">K_POINTS crystal_b</div>
<div style="margin: 0px; font-size: 14px;">5</div>
<div style="margin: 0px; font-size: 14px;">0.00000 0.00000 0.0000 50 !G</div>
<div style="margin: 0px; font-size: 14px;">0.00000 0.00000 0.5000 20 !Z</div>
<div style="margin: 0px; font-size: 14px;">0.50000 0.50000 0.0000 50 !F</div>
<div style="margin: 0px; font-size: 14px;">0.00000 0.00000 0.0000 50 !G</div>
<div style="margin: 0px; font-size: 14px;">0.50000 0.00000 0.0000 20 !L</div>
<div style="margin: 0px; font-size: 14px;">CELL_PARAMETERS angstrom</div>
<div style="margin: 0px; font-size: 14px;"> -2.0690000000 -3.5836140000 0.0000000000</div>
<div style="margin: 0px; font-size: 14px;"> 2.0690000000 -3.5836140000 0.0000000000</div>
<div style="margin: 0px; font-size: 14px;"> 0.0000000000 2.3890750000 9.5466670000</div>
<div style="font-size: 14px;"><br>
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<div style="margin: 0px; font-size: 14px;">And my pp.bands.in file is in the following lines, I wish you could look through it, too.</div>
<div style="margin: 0px; font-size: 14px;"><br>
</div>
<div style="margin: 0px;">&BANDS</div>
<div style="margin: 0px;"> outdir = './out'</div>
<div style="margin: 0px;"> prefix = 'Bi2Se3'</div>
<div style="margin: 0px;"> filband = 'Bi2Se3_prim.dat'</div>
<div style="margin: 0px;">/</div>
<div style="margin: 0px; font-size: 14px;"><br>
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<div style="margin: 0px; font-size: 14px;">I don't know what problem lead to this error coordinate. Could you please help me?</div>
<div style="margin: 0px; font-size: 14px;"><br>
</div>
<div style="margin: 0px; font-size: 14px;">Thank you very much!</div>
<div style="margin: 0px; font-size: 14px;"><br>
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<div style="margin: 0px; font-size: 14px;">Zongyi Wang</div>
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