[CP2K-user] [CP2K:21349] Re: CPASSERT ERROR

[Jürg Hutter]

Hi

ADDED_MOS -1 seems not to work for this special case (0 electrons for beta spin).
Use ADDED_MOS 100 100 (or any other number)

BTW. you will run into other problems with your input.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Anirudh Natarajan <anirudhnatarajan23 at gmail.com>
Sent: Tuesday, April 8, 2025 12:56 PM
To: cp2k
Subject: [CP2K:21347] Re: CPASSERT ERROR

Hey, Thanks for the suggestion.This was part of a template I am using.
However, I am facing this error only when I am setting spin polarization TRUE, and to my knowledge I have given the spin state correct, charge 0 and multiplicity 2 for a H radical. Any other suggestions?

Thanks
Anirudh

On Tuesday, April 8, 2025 at 12:45:08 PM UTC+2 Marcella Iannuzzi wrote:
Hi ....
There is quite a weird selection of methods in the input,
starting from the request of a GEO_OPT for one single atom.
I suggest that you simplify the input selecting only the basic and needed methods.
Regards
Marcella




On Tuesday, April 8, 2025 at 12:27:32 PM UTC+2 anirudhna... at gmail.com wrote:
Greetings,
I am trying to run some test calculations like H2, H Radical and so on along with spin polarization. I am facing the error:

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                   qs_environment.F:1556 *
 *******************************************************************************


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

            2 qs_init_subsys
            1 CP2K
Any help would be appreciated, Thank you.

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