[QE-users] [SPAM] Re: bands.x output incomplete

[SK]

Kindly find omitted cpu and RAM specs attachment

On 24/07/2022 13:00, SK wrote:
> 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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