How to check for spin contamination in CP2K

[Vladimir Rybkin]

Dear Natalie,

I meant your input and output files. In any case, spin contamination is not 
implemented for smearing. If you do smearing you will almost certainly 
loose you spin symmetry and produce spin contamination.

Yours,

Vladimir

понедельник, 12 июня 2017 г., 16:33:33 UTC+2 пользователь Natalie Austin 
написал:
>
> Yes I'm using smearing and so I believe that's why I get that warning. But 
> what do you mean by my "input and output would help figure out what 
> happens?"
>
> Natalie
>
> On Monday, June 12, 2017 at 6:33:25 AM UTC-4, Vladimir Rybkin wrote:
>>
>> Dear Natalie,
>>
>> there is spin control in CP2K when spin-unrestricted calculations are 
>> performed with integer occupation numbers for the orbitals, i.e. with 
>> default settings.
>> It looks like this:
>>
>> Integrated absolute spin density  :                               
>> 1.0205992811
>> Ideal and single determinant S**2 :                    0.750000       
>> 0.750495
>>
>>
>>  You are probably using smearing. In any case, your input and output 
>> would help to figure out what happens.
>>
>> Your,
>>
>> Vladimir
>>
>
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