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+00Attached are my input and output files for scf, nscf, bands and bands.x and info on CPU and RAMI am running v.5.1 of QE. Thank you and would very much appreciate some assistance. Regards Kenneth Sandinah Graduate student University of Ghana
mem.info
Description: application/info
cpu.info
Description: application/info
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