[CP2K-user] [CP2K:22186] Re: spin orbit coupling calculation in cp2k

[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




On Monday, March 9, 2026 at 2:52:25 PM UTC+1 Ning Lyu wrote:

> 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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