[Pw_forum] [pw_forum] how to set up spin-orbital coupling calculation in PWscf

[Zhiping Yin]

Hi Stefano and other users,

Stefano, thank you for your reply.
One needs to include SO coupling basically because the atom is heavy, which
makes the SO coupling large, no matter it is spin polarized or not. In a
metallic system (not ferromagnetic nor antiferromagnetic ), I don't know how
to do a spin-polarized calculation, or more exactly why we need it spin
polarized. I do know how to do SO coupling  calculation without spin
polarization in WIEN2K code. I don't if it is possible to do so in PWscf
too. Anyway, how to set up a SO coupling  calculation, with spin
polarization if needed, in PWscf?  Thanks.

Best,
Zhiping Yin

On 7/26/07, Stefano Baroni <baroni at sissa.it> wrote:
>
> I am not sure I understand the question, nor would I probably be able to
> answer if I did. However, you may want to think about the fact that in the
> presence of SO coupling, a system is always (locally) spin polarized. You
> see the point? Stefano
> On Jul 27, 2007, at 12:50 AM, Zhiping Yin wrote:
>
> Dear PWscf users,
>
> I tried to set up spin-orbital coupling calculation in PWscf without spin
> polarization. I used a full relativistic NCPP and set lspinorb=.true..
> However, the output is identical with lspinorb=.false. I wonder what is the
> correct way to set up a spin-orbital coupling calculation with/without spin
> polarization. What is the requirement with the pseudopotential. Thanks very
> much.
>
> Best,
> Zhiping Yin
>
> --
> Zhiping Yin
> graduate student
> department of physics
> UC Davis
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>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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>
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-- 
Zhiping Yin
graduate student
department of physics
UC Davis
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