[CP2K-user] [CP2K:21343] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex

[Jürg Hutter]

Hi

I reduced SCF convergence to 10^-6. It worked for 5 MD steps.

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 10:53 AM
To: cp2k at googlegroups.com
Subject: Re: [CP2K:21342] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex

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<mailto: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<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Bhawana Jangra <itsbhawanajangra at gmail.com<mailto: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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