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

[Marcella Iannuzzi]

It works for me
Regards

On Tuesday, April 8, 2025 at 1:12:07 PM UTC+2 anirudhna... at gmail.com wrote:

> 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.
>>>
>>

-- 
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/67a544f8-32dc-4b65-97a4-bbb24cd95617n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250408/55b04b45/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: inp
Type: chemical/x-gamess-input
Size: 986 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250408/55b04b45/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: out
Type: application/octet-stream
Size: 46104 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250408/55b04b45/attachment-0001.obj>