[Pw_forum] SOC didn't make difference in GaAs band structure

["Alexandra Carvalho (雅丽）"]

Dear Masakatsu,

My understanding is that you should use a fully relativistic 
pseudopotential.

Ga.pbe-dn-kjpaw_psl.0.2.UPF is scalar relativistic.

Alexandra

On 13/03/2014 10:43, "Masakatsu ITO(伊藤)" wrote:
> Dear all,
>
> I'm trying to calculate GaAs band structure with
> spin orbit coupling (SOC), but am sorry that I'm
> relatively a novice about density functional theory.
> I still don't get the right band structure of GaAs.
> Could you please help me correct my mistakes?
>
> The problem is that SOC didn't make difference
> in the band structure plot of GaAs. As you see
> in the attached ps files, "gaas_bands.ps" with SOC is
> quite the same to the band structure plot without SOC.
>
>  I plotted those bands along L - Gamma - X path and
> guess that the Fermi level is around 7.0 eV.
> I did this band calculation using the attached input files
> like the following.
>
> $ pw.x < gaas.scf.david.in > gaas.scf.david.out
> $ pw.x < gaas.bands.david.in > gaas.bands.david.out
> $ bands.x < gaas.post.bands.in > gaas.post.bands.out
> $ plotband.x < gaas.plotband.in > gaas.plotband.out
>
> Probably I miss some important parameters to
> deal with SOC, but I cannot figure it out from
> the documents in the network.  So I'd be grateful
> if you tell me about my possible mistakes or
> give me any advice.
>
> with my best regards,
> Masa
>
> Masakatsu ITO
>
> Green Nanoelectronics Collaborative Research Center
> National Institute of Advanced Industrial Science and Technology
> (AIST)
>
>
>
>
>
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-- 
Alexandra Carvalho (雅丽）
Research Fellow
NUS Graphene Research Centre, Office S16-06-07
Singapore

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