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."
