[CP2K-user] [CP2K:21355] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex

[Jürg Hutter]

Hi

For a single molecule, you can use PERIODIC NONE and switch off EWALD method. This will not
solve your problem but will make the simulation much faster.
You can then concentrate to find the root of the non-convergence or bad geometry that
happence later.

You should also reduce the time step to something in the range 0.5-1.0 fs.

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 11:08 AM
To: cp2k at googlegroups.com
Subject: Re: [CP2K:21344] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex

 Hi,
I have also tried reducing the SCF convergence threshold to 10⁻⁶. The calculation runs fine for about 500 steps, but after that, the "Cholesky Decomposition Failed" error appears again. I need to run at least 5000 steps of molecular dynamics.

Thank You.
Sincerely,
Bhawana.

On Tue, Apr 8, 2025 at 2:34 PM Jürg Hutter <hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch>> wrote:
Hi

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

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 10:53 AM
To: cp2k at googlegroups.com<mailto: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><mailto: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><mailto:cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com><mailto:cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>> on behalf of Bhawana Jangra <itsbhawanajangra at gmail.com<mailto:itsbhawanajangra at gmail.com><mailto: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

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k%2Bunsubscribe at googlegroups.com><mailto:cp2k%2Bunsubscribe at googlegroups.com<mailto:cp2k%252Bunsubscribe at googlegroups.com>><mailto:cp2k+unsubscribe at googlegroups.com<mailto:cp2k%2Bunsubscribe at googlegroups.com><mailto:cp2k%2Bunsubscribe at googlegroups.com<mailto:cp2k%252Bunsubscribe at googlegroups.com>>>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/30a8329a-4982-4769-b1aa-6af70cf811a1n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/30a8329a-4982-4769-b1aa-6af70cf811a1n%40googlegroups.com?utm_medium=email&utm_source=footer>.

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k%2Bunsubscribe at googlegroups.com><mailto:cp2k%2Bunsubscribe at googlegroups.com<mailto:cp2k%252Bunsubscribe at googlegroups.com>>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB075968FFE1679530C596CB909FB52%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k%2Bunsubscribe at googlegroups.com><mailto:cp2k+unsubscribe at googlegroups.com<mailto:cp2k%2Bunsubscribe at googlegroups.com>>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CABrude3P%2BPtQXBKJrsHj9zbh%3Dww0B1m5y7i6xAQtHN3GOpE%2BvQ%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CABrude3P%2BPtQXBKJrsHj9zbh%3Dww0B1m5y7i6xAQtHN3GOpE%2BvQ%40mail.gmail.com?utm_medium=email&utm_source=footer>.

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k%2Bunsubscribe at googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB075952992F8BF4A86222FB5E9FB52%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CABrude2EkVOTuT_artreadjicyZwvXJQ%2BBLJyxfBw77hwACL4w%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CABrude2EkVOTuT_artreadjicyZwvXJQ%2BBLJyxfBw77hwACL4w%40mail.gmail.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759B4FBF89A0374E1687E589FB72%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.