Spin Initialization

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Sharma SRK Chaitanya Yamijala

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Dec 11, 2019, 1:14:28 PM12/11/19
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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.

Vladimir Rybkin

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Dec 16, 2019, 10:37:28 AM12/16/19
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Dear Sharma,

the option is:

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:

Jiapeng Liu

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Dec 16, 2019, 10:47:14 AM12/16/19
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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
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Marcella Iannuzzi

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Dec 16, 2019, 10:52:54 AM12/16/19
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Dear Jiapeng, 

the total number of electrons is always an integer.
Marcella
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Jiapeng Liu

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Dec 16, 2019, 11:15:25 AM12/16/19
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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
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Marcella Iannuzzi

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Dec 16, 2019, 11:37:28 AM12/16/19
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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
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