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*
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
