[Pw_forum] GaAs bandstructure tutorial?

["Masakatsu ITO(伊藤)"]

Dear Filippo,

Thank you for your comment. I still don't get
the right bandstructure of GaAs (either with SOC
or without SOC).  I should admit that I'm still a
novice in the research field of DFT, but hope
that I'll try this problem after learning more.

Thank you,
Masa


(3/13/14, 9:15 PM), Filippo Spiga wrote:
> Dear Masa,
>
> On Mar 12, 2014, at 2:11 AM, Masakatsu ITO(伊藤) <m-ito at aist.go.jp> wrote:
>> Yes, I used the CPU-only package. But I forgot to modify my input
>> files which pointed to the pseudo potential directory in QE-GPU. So
>> I've made it sure that my input files points to the directory in
>> the standard CPU-only package (5.0.2 + patch), which contains
>> the pseudo potential files for Ga and As.
>>
>> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-dn-kjpaw_psl.0.2.UPF
>> http://www.quantum-espresso.org/wp-content/uploads/upf_files/As.pbe-n-kjpaw_psl.0.2.UPF
>>
>> But the resultant band structure plot remains wrong,
>> as you see in the attached post script file, "gaas_bands.ps".
>> So I'd be very grateful if you or anybody give me further hints
>> or advices about possible mistakes in my input files,
>> which I also attach in this message.
> pseudopotentials are the same for QE-GPu and QE. The problem seems related to QE itself, not QE-GPU only. In this case I leave senior experts to comment further.
>
> Regards,
> Filippo
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga
>
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>
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