[QE-users] R: bands.x output incomplete

[Pietro Davide Delugas]

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 <users-bounces at lists.quantum-espresso.org> per conto di SK <ksandinah at st.ug.edu.gh>
Inviato: domenica 24 luglio 2022 15:00
A: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
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


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