[CP2K-user] 回复：[CP2K:12651] Re: Spin Initialization

[Marcella Iannuzzi]

Dear Jiapeng, 

the total number of electrons is always an integer.
Marcella


On Monday, December 16, 2019 at 4:47:14 PM UTC+1, Jiapeng Liu wrote:
>
> Dear Vladimir
>
> So what is the meaning of non integer elelctrons of the alpha spin for Co? 
> I do not quite understand. Thanks
>
> Regards,
> Jiapeng
>
>
> -------- 原始邮件 --------
> 主题：[CP2K:12651] Re: Spin Initialization
> 发件人：Vladimir Rybkin 
> 收件人：cp2k 
> 抄送：
>
>
> Dear Sharma,
>
> the option is:
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html
>
> However, this is a guess which then may be changed in course of the SCF 
> calculation.
>
> Yours,
>
> Vladimir
>
> среда, 11 декабря 2019 г., 19:14:28 UTC+1 пользователь Sharma SRK 
> Chaitanya Yamijala написал:
>>
>> Dear CP2K community,
>>
>> I am studying a 55 atom Fe cluster, and I am interested in predicting its 
>> ground state. May I know what would be the best way to initialize the 
>> spin-moment on each atom and allow it to relax?
>>
>> Currently, I saw that I can specify the multiplicity of the total system 
>> and allow it to relax using the RELAX_MULTIPLICITY flag. In other software 
>> packages, I generally see the option to initialize the spins on each atom. 
>> Is there any similar option in CP2K? 
>>
>> Thanks and regards,
>> Sharma.
>>
>> --------------------------------------------------------------------
>> SRK *Chaitanya* Sharma, Yamijala.
>> https://scholar.google.com/citations?hl=en&user=IglNkREAAAAJ
>>
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