[QE-users] Issue Running Band Structure Calculation with MPI in Quantum ESPRESSO

[Dr. Akash Shukla]

Dear Quantum ESPRESSO Support Team,
I hope you are doing well.
I am using Quantum ESPRESSO 7.5 in Ubuntu. I completed the SCF calculation,
but I encounter a problem when I try to perform the band structure
calculation.
The issue is that all 12 MPI cores do not run properly during the band
structure calculation. When I execute the MPI command:
*mpirun -n <number_of_processes> ./<your_executable>*
(or the corresponding command for bands.x or pw.x),
the calculation fails and an error is displayed. As a result, I am unable
to perform the band structure calculation using MPI.
Could you please help me understand:
Why are all 12 MPI cores not being utilized during the band structure
calculation?
What is the correct MPI command for running the band structure calculation
on Ubuntu?
Is there any specific configuration required for MPI or Quantum ESPRESSO to
run bands.x?
Are there any known issues with Quantum ESPRESSO 7.5  on Ubuntu regarding
MPI execution?
I would appreciate your guidance on how to resolve this issue. If you need
any additional information, such as my input files, output logs, or error
messages, I will be happy to provide them
With Thanks & Regards

*Dr. Akash Shukla*
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