<div dir="ltr">Dear QE users,<div><br></div><div>I am using QE6.5 to generate the band structure of monolayer MoS2. I have done all the calculations in order to generate the band structure as given below.</div><div><br></div><div>1. optimization (pw.x)</div><div>2. scf calculation (pw.x)</div><div>3. nscf with high k-mesh (pw.x)</div><div>4.bands (bands.x) has run using the command, for example as given below</div><div><br></div><div>aprun -j 1 -n 96 -N 24
bands.x -npool 4 -input <a href="http://band.in">band.in</a> > band.out<br></div><div><br></div><div>This generates the "bandx.dat" file which contains the band energies for different k-points </div><div><br></div><div>But when I run the "plotband.x" (at the terminal) , while reading the above "bandx.dat" file, it gives an error as given below.</div><div><br></div><div><div>============</div><div><br></div><div>(base) isuch@login1:~/qesim/cv2113/cv211301/band3> plotband.x<br> Input file > bandx.dat<br>Reading 13 bands at 351 k-points<br><br>Program received signal SIGILL: Illegal instruction.<br><br>Backtrace for this error:<br>#0 0x2b237b74259f in ???<br>#1 0x403436 in plotband<br> at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:208<br>#2 0x4021fc in main<br> at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:23<br>Illegal instruction (core dumped)<br>(base) isuch@login1:~/qesim/cv2113/cv211301/band3><br></div><div><br></div><div>============</div></div><div><br></div><div>I have attached the bandx.dat file for your reference. Kindly let me know how I can resolve this error. </div><div><br></div><div>thanks</div><div><br></div><div>with regards,</div><div>venkatesh</div><div>IAP department</div><div>IISc, Bangalore</div><div><br></div><div><br></div></div>