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

["Alexandra Carvalho (雅丽）"]

Dear Masakatsu,

Try to start up with a magnetisation different from zero, like

   starting_magnetization(1) = 0.00001,
    starting_magnetization(2) = 0.00001,
                    angle1(1) = 0,
                    angle1(2) = 0,
                    angle2(1) = 45,
                    angle2(2) = 0,
Alexandra

On 13/03/2014 13:35, "Masakatsu ITO(伊藤)" wrote:
> Dear Alexandra,
>
> Thank you for your advice. I changed my input files
> to use fully relativistic pseudopotentials,
> Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF
> As.rel-pbe-n-kjpaw_psl.0.2.UPF  .
>
> But the resultant band plotting with spin orbit coupling
> is not different from that without SOC.
>
> Probably I made other mistakes. I'd be really grateful
> if you or anybody further helps me correct my input files.
>
> with my best regards,
> Masa
>
> Masakatsu ITO
>
> Green Nanoelectronics Collaborative Research Center
> National Institute of Advanced Industrial Science and Technology
> (AIST)
>
> (3/13/14, 12:58 PM), "Alexandra Carvalho (雅丽）" wrote:
>> 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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>
>
>
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-- 
Alexandra Carvalho (雅丽）
Research Fellow
NUS Graphene Research Centre, Office S16-06-07
Singapore

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