CPASSERT qs initialization
Anirudh Natarajan
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ qs_environment.F:1556 *
*******************************************************************************
Can someone help me point out at the exact nature of this error? This happens to be a very repetitive error for me inspite of changing orbitals, smearing, kpoints and so on.
Jürg Hutter
Did you get additional information in the output? There should be some hint.
In any case it will be something related to number of electrons and spin multiplicity.
regards
JH
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Sent: Saturday, April 19, 2025 10:18 PM
To: cp2k
Subject: [CP2K:21394] CPASSERT qs initialization
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Anirudh Natarajan
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Jürg Hutter
! The simplist spin distribution is written here. Special cases will
! need additional user input
IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
CPABORT("LSD: try to use a different multiplicity")
END IF
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Anirudh Natarajan <anirudhna...@gmail.com>
To: cp...@googlegroups.com
Subject: Re: [CP2K:21401] CPASSERT qs initialization
No, I am not getting any additional information in the output file. I am unable to run spin polarized calculations in spite of changing different multiplicity values. Non Spin polarized calculations work more or less properly.
Hi
Did you get additional information in the output? There should be some hint.
In any case it will be something related to number of electrons and spin multiplicity.
regards
JH
________________________________________
To: cp2k
Subject: [CP2K:21394] CPASSERT qs initialization
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ qs_environment.F:1556 *
*******************************************************************************
Can someone help me point out at the exact nature of this error? This happens to be a very repetitive error for me inspite of changing orbitals, smearing, kpoints and so on.
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Krack Matthias
Hi
I cannot reproduce the error with the provided input. I get the error that the distance between the atoms 26 and 19 is zero.
Best
M.
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Anirudh Natarajan <anirudhna...@gmail.com>
Date: Sunday, 20 April 2025 at 13:34
To: cp2k <cp...@googlegroups.com>
Subject: [CP2K:21394] CPASSERT qs initialization
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Anirudh Natarajan
I want to fix the spin and do not want to relax it, based on the multiplicity i am giving it in the beginning.
So do the keywords FIXED_MAGNETIC_MOMENT and RELAX_MULTIPLICITY be the reason behind the error?
I am using RELAX_MULTIPLICITY -1 here. Could it be the problem?
Krack Matthias
The default for RELAX_MULTIPLICITY is zero and very small positive values are used typically to promote spin flips. A large value of -1 (Hartree) doesn’t seem to make much sense.
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Anirudh Natarajan
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Krack Matthias
Just drop or comment the keyword RELAX_MULTIPLICITY and specify the desired/expected multiplicity with keyword MULTIPLICITY.
The FIXED_MAGNETIC_MOMENT keyword has only an effect when smearing is activated which is not the case by default.
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Anirudh Natarajan
Dear CP2K community,
Greetings, and thank you once again for your responses.
I have tried adjusting the input file and consulted the input manuals, but I am still encountering the same error. Am I possibly overlooking something obvious? I apologize for the repeated questions and truly appreciate your patience and assistance.
Any further guidance would be greatly appreciated.
Thank you
Anirudh