[Wien] Questions about forces on nuclei in the presence of spin orbit coupling

[Zhiyong Zhu]

Dear Prof. Blaha,

Thank you so much for your help.
I think I have found the way to solve my problem.

Best Regards,
Zhiyong Zhu

On Tue, Jan 3, 2012 at 10:54 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Take a material, in which only one internal freedom x exists, as an
>> example.
>> If I do a series of total energy calculations with difference x and find a
>> energy surface with respect to x, then I can obtain a force by taking a
>> energy derivative with respect to x. Is the force obtained by this method
>> meaningful (even in the presence of spin orbit coupling)?
>>
>
> Yes of course. (But once you have calculated the total energies, you can
> find the minimum
> and you don't "need" the forces).
>
>
>   > PS: As mentioned in UG, you can switch off SO for light atoms (eg.
>> oxygens), and then the forces for
>>  > those atoms are still ok and meaningful.
>> ==============================**======================
>> Does this mean that the spin-orbit term of Pulay correction for the
>> investigated atom, eg. oxygen, comes from the oxygen itself only,
>> and is irrelevant to those atoms around the oxygen?
>>
>
> Yes.
>
> --
>
>                                      P.Blaha
> ------------------------------**------------------------------**
> --------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
> ------------------------------**------------------------------**
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