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

[KENNETH SANDINAH]

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 <pdelugas at sissa.it>
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 <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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