[Wien] open shell case [Si and Ge]

[Gavin Abo]

Feel free to correct me if I'm wrong, but I think Si and Ge have an even 
number of electrons (or paired electrons).

For Si, 4 electrons in the 3s^2 3p^2.  For Ge, 4 electrons in the 4s^2 
4p^2. [1]

This making them closed shell [2].

In Prof. Blaha's example for free atoms [3], spin-polarized (runsp_lapw) 
is used for open shell (or non-closed shell [4]) Li (1 electron in 2s^1) 
and B (3 electron in 2s^2 2p^1) and non-spin polarized is used for 
closed shell Be (2 electron in 2s^2).

I don't know why it is fluctuating, diverging?  Is the box you used 
containing the free atom large enough?  I remember that 12x12x12 
angstrom usually might be large enough [5].

[1] 
https://en.wikipedia.org/wiki/Electron_configurations_of_the_elements_(data_page)
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11320.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16691.html
[4] http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12815.html

On 11/2/2017 7:06 PM, chin Sabsu wrote:
> Dear Peter Sir,
>
> Do Si [S^23P^4]  and Ge [4S^24P^2] are also an open shell case?
>
> Because my Si atomization energy is fluctuating without -sp switch 
> after 55 scf cycles also.
>
>
>
> Sincerely
>
> Chin
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