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(??) <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 > > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > > ***** > Disclaimer: "Please note this message and any attachments are CONFIDENTIAL > and may be privileged or otherwise protected from disclosure. The contents > are not to be disclosed to anyone other than the addressee. Unauthorized > recipients are requested to preserve this confidentiality and to advise the > sender immediately of any error in transmission." > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
