[CP2K-user] [CP2K:16535] Re: USE RELAX_MULTIPLICITY has WARNING

[subinadh...@gmail.com]

Dear users,
Any update on this issue? I encountered the same warning.

______________________________________________________________
              ---- PDOS: start iteration on the KS states --- 
  Integrated absolute spin density  :                               
1.3832434890
 *** WARNING in s_square_methods.F:98 :: Found non-uniform occupation ***
 *** WARNING in s_square_methods.F:100 :: Found non-uniform occupation ***
  Ideal and single determinant S**2 :                    0.750000       
0.776669
______________________________________________________________
Thanking you.
SA

On Friday, May 21, 2021 at 6:53:37 AM UTC+5:45 ma455... at gmail.com wrote:

> Hi,
>
> I'm wondering have you found a solution to remove this WARNING?
>
> Thanks
> Hongyang
>
> 在2019年12月17日星期二 UTC+11 上午2:58:01<tb95... at mail.ustc.edu.cn> 写道：
>
>> When I optmize a O2 molcule with RELAX_MULTIPLICITY and DIAGONALIZATION.But 
>> the optput file has some line "WARNING in s_square_methods.F:100 :: 
>> Found non-uniform occupation".what is reason with it? please help me.
>>
>

-- 
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 on the web visit https://groups.google.com/d/msgid/cp2k/f2ca573d-40fe-4558-aa29-789b41a15f05n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220130/6d90ee30/attachment.htm>