[Wien] Issue with MBJ Potential Calculation in WIEN2k24.1 (MPI error in lapw2para)

[Sergeev Gregory]

Dear Wien2k community,
I'm currently attempting to perform calculations using the Modified Becke-Johnson potential in WIEN2k24.1 and have encountered an issue during the execution.
Steps Taken:

  1.
Completed PBE calculations successfully
  2.
Ran init_mbj_lapw without issues
  3.
Initiated MBJ calculation with run_lapw -p -i 1 -NI

The Problem:
The calculation fails during the lapw2para execution with an MPI_ERR_TRUNCATE error. The key error messages are:
text

** LAPW2 crashed!
[cn0137:21597] *** MPI_ERR_TRUNCATE: message truncated
[cn0137:21597] *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort)

Additional Observations:

  *
The error resembles a known issue in WIEN2k_23.2, but the previously suggested fix doesn't resolve it in v24.1
  *
The crash occurs consistently at the same calculation stage

Thank you for your time and assistance. I'd be happy to provide any additional information that might help diagnose this issue.
Best regards,
Sergeev Gregory
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20250716/11ea52fe/attachment.htm>