GiacomoAmbrogio said in Question on HSE06 + SOC Support and MPI Abort in CRYSTAL23:

two-components

Thank you for your reply.

Kind regards,
Masoud

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

eascrizzi Thank you for your help.

eascrizzi said in VBM and CBM position in HSE06 calculation:

lot the band structure to see the correct value of the gap.

Thank you for your reply.
So, for semiconductors, LEVELSHIFT should not be added?

Best regards,
Masoud

Dear Admin,
I hope this message finds you well.
I did an HSE06 calculation to find the band gap in a 2D material.
I got the value of 1.4 eV for the band gap, but VBM and CBM positions are not correct in the output of CRYSTAL:
TOP OF VALENCE BANDS - BAND 15; K 1; EIG -8.7684392E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 16; K 48; EIG -2.2555491E-01 AU
Can you help me solving this problem in this case?
I have attached the input and output files.INPUT.d12 output.out

Thank you in advance,
Masoud

Dear Colleagues,

I am trying to compute the total COHP for a system containing 20 atoms, including four different elements. Although I have included all bonds in the input file, the output file appears to contain DOS instead of COHP.

I have attached both the input and output files for reference. I would greatly appreciate any guidance on how to obtain the correct COHP for my system.

Best regards,
Masoud
COHP.DAT INPUT.d12

Hi,
Thank you very much for your reply!

Best regards,
Masoud

Dear Colleagues,
I hope you're doing well.
I have a question regarding an error I encountered in my calculations using CRYSTAL17 and would appreciate your help.

I attempted to apply an external electric field in the 0-0-1 direction to a bulk structure using the following keywords in my input file:

FIELD
0.00194467
0 0 1

However, I received a syntax error. Please see the attached input input and output files.

Previously, I successfully applied an external electric field to 2D nanostructures using the "FIELDCON" keyword without any issues. However, I encountered this error when working with bulk structures.
I would be grateful for any guidance you can provide.

Best regard,
Masoud