[CP2K-user] [CP2K:21342] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex

[Bhawana Jangra]

I am attaching the coordinates for your reference.
PFA.
Thank you.
Sincerely,
Bhawana.

On Tue, Apr 8, 2025 at 12:25 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> check your geometry.
>
> If you cannot find the problem, send the coordinates so we can reproduce
> the problem.
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Bhawana
> Jangra <itsbhawanajangra at gmail.com>
> Sent: Tuesday, April 8, 2025 7:15 AM
> To: cp2k
> Subject: [CP2K:21339] Cholesky Decomposition Failed in BOMD Calculations
> Using xTB for Hexafluorobenzene-TMA Complex
>
> 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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