Question on HSE06 + SOC Support and MPI Abort in CRYSTAL23
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Dear CRYSTAL Development Team,
I am currently experiencing consistent MPI_ABORT terminations when attempting to run hybrid functional (HSE06) calculations including spin–orbit coupling (SOC) using CRYSTAL23.
The calculations start correctly, but the code terminates early during execution with an MPI_ABORT message on a specific rank. This behavior persists across a wide range of tested MPI/OpenMP parallelization layouts, including very conservative memory-safe configurations, as well as in reduced MPI mode. The issue appears independent of the batch system or cluster configuration.
Before proceeding further, I would like to kindly ask:
Is the combination of HSE06 and SOC fully supported and considered stable in CRYSTAL23 for periodic systems?
To help with diagnosis, I have attached:
the input file used for the calculation,
the corresponding output file showing the error,
and the batch submission script.
These files are provided only for technical reference and reproducibility. I would greatly appreciate any confirmation regarding the current support status of HSE06 + SOC in CRYSTAL23, as well as any known limitations, restrictions, or recommended settings for such calculations.
Thank you very much for your time and support.Kind regards,
Masoud -
Hi masoud37,
Unfortunately, range separated hybrids (as HSE06) are not supported in two-components calculations (ie SOC), as stated at page 166 of the User manual.Please consider using a global hybrid instead, as PBE0 or any other "custom" percentage of exact exchange in any GGA functional using the keyword
HYBRID(refer to page 135 of the manual).Hope this helps.
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GiacomoAmbrogio moved this topic from Single-Point Calculations on
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GiacomoAmbrogio said in Question on HSE06 + SOC Support and MPI Abort in CRYSTAL23:
two-components
Thank you for your reply.
Kind regards,
Masoud -
Let me just add that we do have a development version of the code for HSE+SOC, which we plan to include in the next release.
Alessandro Erba
Professor of Physical Chemistry
Department of Chemistry, University of Torino
[email protected]
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