<div dir="ltr"><div><span style="font-family:georgia,serif"> Dear QE Users,</span></div><div><span style="font-family:georgia,serif">I'm
calculating the band structure of NbP, and I successfully run up to the
'nscf'. However, with bands.x I get the following error message (see
also attachment):</span></div><div><br></div><div>*******************************************************************</div><div>[...]<br></div><div> MPI processes distributed on 3 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 84<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine bands (64):<br> reading bands namelist<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>[...]<br></div><div><div>*******************************************************************</div></div><div><span style="font-family:georgia,serif">I searched in the past discussions, but I have none of the errors pointed out therein.<br></span></div><div><span style="font-family:georgia,serif">What's the cause of the present error?</span></div><div><span style="font-family:georgia,serif"><br></span></div><div><span style="font-family:georgia,serif">Here are the commands I used to call the executables and relative input files:</span></div><div>*******************************************<br></div><div>module load QuantumESPRESSO/6.4-nsc1-intel-2018b-eb<br><br> mpprun -n 84 pw.x -nk 4 -inp <a href="http://scf.in" target="_blank">scf.in</a> > scf.out 2>&1<br> mpprun -n 84 pw.x -nk 4 -inp <a href="http://nscf.in" target="_blank">nscf.in</a> > nscf.out 2>&1<br> mpprun -n 84 pw.x -nk 4 -inp <a href="http://em-prop.in" target="_blank">em-prop.in</a> > em-prop.out 2>&1<br> mpprun -n 84 bands.x -nk 1 -inp <a href="http://bands.in" target="_blank">bands.in</a> > bands.out 2>&1<br>*******************************************<br><br></div><div><span style="font-family:georgia,serif"><br></span></div><div><span style="font-family:georgia,serif"> Thank you in advance for any help.</span></div><div><span style="font-family:georgia,serif"><br></span></div><div><span style="font-family:georgia,serif"> Kind regards,</span></div><div><span style="font-family:georgia,serif"> Fabrizio</span><br clear="all"></div><br>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><b>Fabrizio Cossu<br>postdoctoral fellow at APCTP (Asia Pacific Center for Theoretical Physics)</b>,</div><div dir="ltr"><font face="comic sans ms, sans-serif">Hogil Kim Memorial Building #501 <br>POSTECH, 67 Cheongam-Ro, Nam-Gu, <br>Pohang-si, Gyeongsangbuk-do,<br>790-784 (37673), Republic of Korea</font></div><div dir="ltr"><pre> |<br> .----. .----. .----. |---- .----. ===========================<br> ,----| | | | | | | <a href="http://www.apctp.org/?JrgId=16" style="font-family:"comic sans ms",sans-serif;white-space:normal;color:rgb(17,85,204)" target="_blank">http://www.apctp.org/?JrgId=16</a><br> `----^ |----' `----' `----' |----' ===========================<br> | |</pre></div><div dir="ltr"><font face="comic sans ms, sans-serif"><span><span></span></span></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div>