[Pw_forum] GaAs bandstructure tutorial?

Filippo Spiga spiga.filippo at gmail.com
Thu Mar 13 13:15:26 CET 2014

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.


Mr. Filippo SPIGA, M.Sc.
http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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