<div dir="ltr">Hi,<div><br></div><div>it could be worth signing messages with name and affiliation.<br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span style="color:rgb(0,0,0)"><br></span></div><div><span style="color:rgb(0,0,0)">There are many checks in QE at runtime, that print quite self-explanatory errors, the one you mention is an example, it seems.</span></div><div><span style="color:rgb(0,0,0)"><br></span></div><div><span style="color:rgb(0,0,0)">The reason why pw.x seems to complain is that you're trying to parallelize the code using -ndiag, but the number of bands to be computed is</span></div><div><span style="color:rgb(0,0,0)">small and so this parallelization cannot be done.</span></div><div><span style="color:rgb(0,0,0)">Remove the -ndiag or make it to be followed by 1 and it should work.</span></div><div><span style="color:rgb(0,0,0)"><br></span></div><div><span style="color:rgb(0,0,0)">I suggest to read documentation and follow the tutorials, before using features you're not yet aware of.</span></div><div><span style="color:rgb(0,0,0)">Giovanni</span></div><div dir="ltr"><span style="color:rgb(0,0,0)"><br></span></div><div dir="ltr"><span style="color:rgb(0,0,0)">-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br><a href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204)" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" style="color:rgb(17,85,204)" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno ven 16 feb 2024 alle ore 13:00 wangzongyi via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all<div>Thank you for your help, after revise my <a href="http://scf.in" target="_blank">scf.in</a> file, I am facing another problem, the program told me that I have too few bands: </div><div><div>Error in routine check_para_diag (4):</div><div> Too few bands for required ndiag</div></div><div>what should I do.</div><div>This is my <a href="http://Si.scf.in" target="_blank">Si.scf.in</a> file</div><div><div>&CONTROL</div><div>calculation='scf',</div><div>restart_mode='from_scratch',</div><div>prefix='si',</div><div>pseudo_dir='./'</div><div>outdir='../tmp/',</div><div>/</div><div>&SYSTEM</div><div>ibrav=2,</div><div>celldm(1)=10.2625,</div><div>nat=2,</div><div>ntyp=1,</div><div>ecutwfc=60.0,</div><div>ecutrho=720.0,</div><div>/</div><div>&ELECTRONS</div><div>mixing_beta=0.7,</div><div>conv_thr=1d-8</div><div>/</div><div>ATOMIC_SPECIES</div><div>Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF</div><div>ATOMIC_POSITIONS alat</div><div>Si 0.00 0.00 0.00</div><div>Si 0.25 0.25 0.25</div><div>K_POINTS automatic</div><div>4 4 4 1 1 1</div></div><div><br></div><div>Thank you for your help</div>_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>