[CP2K-user] [CP2K:22132] 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

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