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