spin orbit coupling calculation in cp2k

[Ning Lyu]

Dear all,

When I use cp2k 2025.2 version to add the following SOC module, it appear I must add  MULTIPLE_UNIT_CELL. It shows "ERROR: The Cholesky decomposition of the k-point overlap matrix failed. This is

 because the algorithm is only correct in the limit of large cells. The cell of
 the calculation is too small. Use MULTIPLE_UNIT_CELL to create a larger cell
 and to prevent this error."

But when I add MULTIPLE_UNIT_CELL key words, it shows "Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x2b0cffb1462f in ???
#1  0x2b0d25106ce8 in ???
#2  0x2b0d00bf91f4 in ???
#3  0x2b0d00bf9577 in ???
--------------------------------------------------------------------------
prterun noticed that process rank 0 with PID 4047 on node cn3 exited on
signal 11 (Segmentation fault).
--------------------------------------------------------------------------

"

The SOC module:
 &PROPERTIES
      &BANDSTRUCTURE
           &SOC
             ENERGY_WINDOW 2.0
           &END SOC
      &BANDSTRUCTURE_PATH
           NPOINTS 1
           SPECIAL_POINT GAMMA 0.0 0.0 0.0
      &END BANDSTRUCTURE_PATH

      &END BANDSTRUCTURE
 &END PROPERTIES

How should I resolve the problem? Many thanks!

Best wishes,

Shuning

[BIBEK SAMAL]

Dear Shuning,

Are you still facing this issue?

If yes, could you please share the complete input file? That would be necessary to properly diagnose the problem.

Best regards,
Bibek