Hi Pietro Thank you very much for the assistance. I will update and try again. Much appreciated.
Regards Kenneth Sandinah Physics Graduate student University of Ghana On Tue, Jul 26, 2022 at 12:49 PM Pietro Davide Delugas <[email protected]> wrote: > Dear Kenneth > > You are using a very old version of pw.x. For those versions wave > functions were saved by default in the non-collected format, and it was > possible to read them only by running the post-processing apps such as > bands.x using exactly the same number of MPIs. What the error message is > suggesting you is to rerun pw.x with the option wf_collected=.true. that > would make the program save the data in the collected format making them > readable by the post-processing in any case. > > I suggest, if possible, using a more recent version of pw where this > behavior has been corrected and binary data are always saved in collected > formats. > > Thanks for postiong your question. For the future try to avoid too large > attachments. By the rule messages should not exceed a size of 200Kb. > > Best regards and greetings > Pietro > ------------------------------ > *Da:* users <[email protected]> per conto di SK < > [email protected]> > *Inviato:* domenica 24 luglio 2022 15:00 > *A:* [email protected] <[email protected]> > *Oggetto:* [QE-users] [SPAM] bands.x output incomplete > > Hello, > > Kindly help me clarify this. > > I was running bands.x for Cs2AgBiBr6 and was getting an error that > suggested: "wf_collect=.true." should be set. (i.e when I run without > mpirun but same run incompletely when I use mpirun.): > > *bands.x < bandsOrig.in > bandsOrig.out* ----------- > [wf_collect=.true. error] > > *mpirun -np 7 --oversubscribe bands.x **< bandsOrig.in > bandsOrig.out * > -----------[runs but output indicated incomplete run] > > I re-run the pw.x for bands with wf_collect=.true. included in &CONTROL > card. > > Now whether with mpirun or not, bands.x gives no error but output file > indicates it did not terminate properly. What I mean by incomplete is the > output file did not have "JOB DONE." at the end, it stopped at the line: > negative rho (up, down): 4.106E-02 0.000E+00 > > Attached are my input and output files for scf, nscf, bands and bands.x > and info on CPU and RAM > > I am running v.5.1 of QE. > > Thank you and would very much appreciate some assistance. > > > Regards > > Kenneth Sandinah > > Graduate student > > University of Ghana > > > > _______________________________________________ > 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
