Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex
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Bhawana Jangra
Apr 8, 2025, 2:15:36 AM4/8/25
to cp2k
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
Jürg Hutter
Apr 8, 2025, 2:55:32 AM4/8/25
to cp...@googlegroups.com
Hi
check your geometry.
If you cannot find the problem, send the coordinates so we can reproduce
the problem.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Bhawana Jangra <itsbhawa...@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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check your geometry.
If you cannot find the problem, send the coordinates so we can reproduce
the problem.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Bhawana Jangra <itsbhawa...@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:
* 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.
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Bhawana Jangra
Apr 8, 2025, 5:00:37 AM4/8/25
to cp...@googlegroups.com
I am attaching the coordinates for your reference.
PFA.
Thank you.
Sincerely,
Bhawana.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB075968FFE1679530C596CB909FB52%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
Jürg Hutter
Apr 8, 2025, 5:04:05 AM4/8/25
to cp...@googlegroups.com
Hi
I reduced SCF convergence to 10^-6. It worked for 5 MD steps.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Bhawana Jangra <itsbhawa...@gmail.com>
Sent: Tuesday, April 8, 2025 10:53 AM
To: cp...@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.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB075968FFE1679530C596CB909FB52%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
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I reduced SCF convergence to 10^-6. It worked for 5 MD steps.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Bhawana Jangra <itsbhawa...@gmail.com>
To: cp...@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 <hut...@chem.uzh.ch<mailto:hut...@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: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Bhawana Jangra <itsbhawa...@gmail.com<mailto:itsbhawa...@gmail.com>>
Hi
check your geometry.
If you cannot find the problem, send the coordinates so we can reproduce
the problem.
regards
JH
________________________________________
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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To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k%2Bunsu...@googlegroups.com><mailto:cp2k+uns...@googlegroups.com<mailto:cp2k%2Bunsu...@googlegroups.com>>.
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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Bhawana Jangra
Apr 8, 2025, 5:27:15 AM4/8/25
to cp...@googlegroups.com
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.
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.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB075952992F8BF4A86222FB5E9FB52%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
Jürg Hutter
Apr 10, 2025, 5:41:53 AM4/10/25
to cp...@googlegroups.com
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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Bhawana Jangra <itsbhawa...@gmail.com>
Sent: Tuesday, April 8, 2025 11:08 AM
To: cp...@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.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB075952992F8BF4A86222FB5E9FB52%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
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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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Bhawana Jangra <itsbhawa...@gmail.com>
To: cp...@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 <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>> wrote:
Hi
I reduced SCF convergence to 10^-6. It worked for 5 MD steps.
regards
JH
________________________________________
Hi
I reduced SCF convergence to 10^-6. It worked for 5 MD steps.
regards
JH
________________________________________
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Bhawana Jangra <itsbhawa...@gmail.com<mailto:itsbhawa...@gmail.com>>
Sent: Tuesday, April 8, 2025 10:53 AM
To: cp...@googlegroups.com<mailto:cp...@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.
I am attaching the coordinates for your reference.
PFA.
Thank you.
Sincerely,
Bhawana.
On Tue, Apr 8, 2025 at 12:25 PM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch><mailto:hut...@chem.uzh.ch<mailto:hut...@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: cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>> <cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>>> on behalf of Bhawana Jangra <itsbhawa...@gmail.com<mailto:itsbhawa...@gmail.com><mailto:itsbhawa...@gmail.com<mailto:itsbhawa...@gmail.com>>>
Hi
check your geometry.
If you cannot find the problem, send the coordinates so we can reproduce
the problem.
regards
JH
________________________________________
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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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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