Vibrational analysis CPASSERT failed

Bram Van der Linden

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Apr 4, 2023, 5:49:52 AM4/4/23

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Dear all,

I tried a vibrational analysis using the relaxed coordinates which are calculated with a geometry optimization (see input file). This results in a CPASSERT failed error.

If I use the following coordinates, I don't get this error:

C 6.92 5.00 5.00
S 5.35 5.00 5.00
O 8.10 5.00 5.00

These are the relaxed coordinates, but rounded down to 2 decimals. What causes this issue and how can I circumvent it?

Many thanks for the help!

With kind regards,

Bram

vibrations.cpki

Bram Van der Linden

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Apr 4, 2023, 5:51:52 AM4/4/23

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More details on the error:

*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ motion/vibrational_analysis.F:733 *
*******************************************************************************

===== Routine Calling Stack =====

2 build_D_matrix
1 CP2K

Op dinsdag 4 april 2023 om 11:49:52 UTC+2 schreef Bram Van der Linden:

Bram Van der Linden

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Apr 4, 2023, 5:54:00 AM4/4/23

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Someone else has reported this same behaviour: Calculating vibrational modes of a CO2 molecule (google.com)

Op dinsdag 4 april 2023 om 11:51:52 UTC+2 schreef Bram Van der Linden:

Jürg Hutter

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Apr 4, 2023, 7:02:42 AM4/4/23

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Hi
What CP2K version are you using? This problem should be fixed in newer versions.
regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Bram Van der Linden <bramvdl...@gmail.com>
Sent: Tuesday, April 4, 2023 11:54 AM
To: cp2k
Subject: [CP2K:18608] Re: Vibrational analysis CPASSERT failed

Someone else has reported this same behaviour: Calculating vibrational modes of a CO2 molecule (google.com)<https://groups.google.com/g/cp2k/c/Eegxlydj0TQ/m/Uo5oqj5vAgAJ>

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Bram Van der Linden

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Apr 4, 2023, 7:07:19 AM4/4/23

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Dear Jurg,

I am using CP2K 8.2. Which specific version of CP2K should I use to solve this issue?

Bram

Op dinsdag 4 april 2023 om 13:02:42 UTC+2 schreef Jürg Hutter:

Jürg Hutter

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Apr 4, 2023, 7:11:43 AM4/4/23

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Hi
update to the latest version CP2K v2023.1

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Bram Van der Linden <bramvdl...@gmail.com>

Sent: Tuesday, April 4, 2023 1:07 PM
To: cp2k
Subject: Re: [CP2K:18610] Re: Vibrational analysis CPASSERT failed

Dear Jurg,

I am using CP2K 8.2. Which specific version of CP2K should I use to solve this issue?

Bram

Op dinsdag 4 april 2023 om 13:02:42 UTC+2 schreef Jürg Hutter:
Hi
What CP2K version are you using? This problem should be fixed in newer versions.
regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Bram Van der Linden <bramvdl...@gmail.com>
Sent: Tuesday, April 4, 2023 11:54 AM
To: cp2k
Subject: [CP2K:18608] Re: Vibrational analysis CPASSERT failed

Someone else has reported this same behaviour: Calculating vibrational modes of a CO2 molecule (google.com<http://google.com>)<https://groups.google.com/g/cp2k/c/Eegxlydj0TQ/m/Uo5oqj5vAgAJ>

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ab36ab8b-4736-4194-a5a5-e1495da29ec4n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/ab36ab8b-4736-4194-a5a5-e1495da29ec4n%40googlegroups.com?utm_medium=email&utm_source=footer>.

Bram Van der Linden

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Apr 4, 2023, 8:30:28 AM4/4/23

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Hi ,

Many thanks! That indeed seems to solve the problem!

Bram

Op dinsdag 4 april 2023 om 13:11:43 UTC+2 schreef Jürg Hutter:

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