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<div>Hi, everyone.</div><div><br></div><div>I am using QE6.1. I found the high symmetry point in the output of bands.x is not right.</div><div><br></div><div>Take copper as an example, set k path as below in bands calcuation</div><div><br></div><div><div>K_POINTS tpiba_b</div><div>2</div><div>gG 20</div><div>X 1</div></div><div><br></div><div>a possible X coordinate should be "0.5 0.5 0". However, the output of bands.x is </div><div><br></div><div><div>high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000</div><div><span style="line-height: 1.5;">high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 1.0000</span></div></div><div><span style="line-height: 1.5;"><br></span></div><div><span style="line-height: 1.5;">"0 1 0" is definitely not right for X point. </span></div><div><span style="line-height: 1.5;"><br></span></div><div><span style="line-height: 1.5;">The reason I want to use high symmetry point information is that I want to write an automatic k path transformation tool from PW to wannier90 input win file. </span></div><div><br></div><div>below are input files for test</div><div>---------------------------------------</div><div>copper.scf.in</div><div>----------------------------------</div><div><div>&control</div><div> calculation='scf'</div><div> restart_mode='from_scratch',</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>pseudo_dir = '/mnt/e/DFT_code/QE/pseudo', </div><div> outdir='./'</div><div> prefix='cu'</div><div> /</div><div> &system</div><div> ibrav = 2, celldm(1) =6.822, nat= 1, ntyp= 1,</div><div> ecutwfc = 30.0</div><div> occupations='smearing', smearing='cold', degauss=0.02</div><div> /</div><div> &electrons</div><div> /</div><div>ATOMIC_SPECIES</div><div> Cu 63.546 Cu.pz-n-van_ak.UPF </div><div>ATOMIC_POSITIONS</div><div> Cu 0.0 0.0 0.0</div><div>K_POINTS (automatic)</div><div>8 8 8 0 0 0</div></div><div>----------------------------------------------</div><div>copper.bands.in</div><div>-------------------------------------------</div><div><div>&control</div><div> calculation='bands'</div><div> restart_mode='from_scratch',</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>pseudo_dir = '/mnt/e/DFT_code/QE/pseudo', </div><div> outdir='./'</div><div> prefix='cu'</div><div> /</div><div> &system</div><div> ibrav = 2, celldm(1) =6.822, nat= 1, ntyp= 1,</div><div> ecutwfc = 30.0</div><div> occupations='smearing', smearing='cold', degauss=0.02</div><div> nbnd=12</div><div> /</div><div> &electrons</div><div> /</div><div>ATOMIC_SPECIES</div><div> Cu 55.85 Cu.pz-n-van_ak.UPF </div><div>ATOMIC_POSITIONS</div><div> Cu 0.0 0.0 0.0</div><div>K_POINTS tpiba_b</div><div>2</div><div>gG 20</div><div>X 1</div></div><div>----------------------------------</div><div>bands.x.in</div><div>--------------------------------</div><div><div>&bands</div><div>outdir='./',</div><div>prefix='cu',</div><div>filband='bands.dat',</div><div>/</div></div>
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