[CP2K-user] Spin Contamination

[Matt W]

Maybe print level medium?

On Thursday, December 3, 2020 at 2:23:36 PM UTC ma... at gmail.com wrote:

> Dear Matt,
>
> Thank you for your anwser. That was my initial expectation as well, but 
> for some reason my output does not contain the lines. I suspect that I am 
> missing something in my input, would it be possible for your to go over it, 
> I attached it with this post?
> It is a methoxy radical (something simple to understand how the input 
> works). I did try to add the "multiplicity" keyword as well, but it seems 
> that it is not necessary for this specific system as the results are the 
> same.
>
> Thank You in Advance,
> Mario
>
> ---------
> &GLOBAL
>   PROJECT OPT
>   RUN_TYPE GEO_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>   METHOD QS
>   &DFT
>     &POISSON
>       PERIODIC NONE
>     &END POISSON
>     UNRESTRICTED_KOHN_SHAM TRUE
>      &QS
>        METHOD AM1
>      &END QS
>      &SCF
>        SCF_GUESS ATOMIC
>        MAX_SCF 300
>      &END SCF
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 50.0 50.0 50.0
>       PERIODIC NONE
>     &END CELL
>     &COORD
>       O       -6.7915710219      0.8550291655      0.3707621229
>       C       -6.3610047229      2.0733410731     -0.0278225846
>       H       -5.2321940112      2.0805647692     -0.0050313906
>       H       -6.7167364006 <(716)%20736-4006>      2.8433470227 
> <(843)%20347-0227>      0.7171003965
>       H       -6.7222180465      2.3418648071 <(341)%20864-8071>     
> -1.0550067632
>     &END COORD
>   &END SUBSYS
> &END FORCE_EVAL
> &MOTION
>   &GEO_OPT
>    MAX_ITER 300
>   &END GEO_OPT
> &END MOTION
> ---------
>
>
> On Thursday, 3 December 2020 at 14:15:15 UTC Matt W wrote:
>
>> By default you should get information of the form
>>
>>   Integrated absolute spin density  :                              
>>  1.2873281839
>>   Ideal and single determinant S**2 :                    0.750000      
>>  0.761094
>>
>> at the end of a spin polarized SCF cycle. There is no spin purification 
>> or other methods available.
>>
>> Matt
>>
>> On Thursday, December 3, 2020 at 1:39:51 PM UTC ma... at gmail.com wrote:
>>
>>>
>>> Dear CP2K Community,
>>>
>>> I have not managed to find a keyword to print out the spin contamination 
>>> for radicals. I've tried keywords which have been mentioned in various 
>>> threads within this forum, but I've been unsuccessful. Is there a specific 
>>> keyword or maybe it is available for only specific methods?
>>>
>>> Best Regards,
>>> Mario
>>>
>>
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