[CP2K-user] 回复：回复：[CP2K:12654] Re: Spin Initialization

[Marcella Iannuzzi]

I already answered to this one

The BS settings are just to guide the initial distribution of the orbitals' 
occupation. 
The density matrix is always rescaled in order to ensure the correct 
(integer) number of electrons per each spin channel, before the actual 
electronic structure calculation is started.

Regards
Marcella


On Monday, December 16, 2019 at 5:15:25 PM UTC+1, Jiapeng Liu wrote:
>
> Dear Macella,
>
> As in previous post, to ensure the low spin of Co2+, the BS was set as 
> following. 
>
> According to my understanding, this means add 4 elelctrons to the alpha 
> spin of Co 3d orbital, and 1 electron to the beta spin of Co 3d orbital. Am 
> I correct? As in the CP2K manual, the total electrons with alpha spin 
> should be divided by 2, so finally, (7+4)/2=5.5 electrons with alpha spin 
> state in Co 3d orbital, and 4 electron woth beta spin in Co 3d orbital. 
> Correct? 
>
> So, what is the meaning of 5.5 elelctrons in 3d orbital with alpha spin? I 
> am confused. Thank you very much.
>
>      &BS
>         &ALPHA
>           NEL +4 -2
>           L 2 0
>           N 3 4
>         &END ALPHA
>         &BETA 
>           NEL +1 -2
>           L 2 0
>           N 3 4
>         &END BETA 
>       &END BS
>
> Regards,
> Jiapeng
>
>
> -------- 原始邮件 --------
> 主题：Re: 回复：[CP2K:12654] Re: Spin Initialization
> 发件人：Marcella Iannuzzi 
> 收件人：cp2k 
> 抄送：
>
>
> 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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