[CP2K-user] [CP2K:21339] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex

[Bhawana Jangra]

Dear CP2K Community,

I have successfully performed BOMD calculations using xTB for the 
paraxylene–trimethylamine (TMA) complex. However, when I attempt to run 
similar calculations for the hexafluorobenzene–TMA complex using the same 
input structure and parameters, I encounter the following error:

*"Cholesky Decomposition Failed"*

To resolve this, I have already attempted the following without success:

   - 
   
   Used the HALOGEN_CORRECTION keyword.
   - 
   
   Increased the MAX_SCF value significantly.
   
Despite these efforts, the issue persists. I am attaching the input file 
for your reference. I would be grateful for any suggestions or guidance you 
can offer to help resolve this error.

Thank you for your time and consideration.

Sincerely,
Bhawana

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