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

[Peter Blaha]

This is a known issue and was discussed/fixed on the mailing list.

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23747.html

Am 16.07.2025 um 15:49 schrieb 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
> 
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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